Chemical : 5-(2,6-Dimethylmorpholin-4-yl)-2-nitrobenzoic acid
Casrn : 1000018-44-9 |
MolName : 5-(2,6-Dimethylmorpholin-4-yl)-2-nitrobenzoic acid |
MolecularFormula : C13H16N2O5 |
Smiles : CC(C1)OC(C)CN1c(cc1)cc(C(O)=O)c1[N+]([O-])=O |
InChI : InChI=1S/C13H16N2O5/c1-8-6-14(7-9(2)20-8)10-3-4-12(15(18)19)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17) |
InChIK : VWTUGTCIUKZKLA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7eb866c73c0bca2a |
TotalMolweight : 280.279 |
Molweight : 280.279 |
MonoisotopicMass : 280.105923 |
CLogP : 0.5415 |
CLogS : -2.948 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 204.87 |
Relative PSA : 0.34222 |
PolarSurfaceArea : 95.59 |
Druglikeness : -2.3885 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.5 |
Molecula Flexibility : 0.51803 |
Molecular Complexity : 0.7569 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 3 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |