Chemical : 2-[3-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid
Casrn : 1000018-70-1 |
MolName : 2-[3-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid |
MolecularFormula : C15H18N2O6 |
Smiles : CCOC(C(CCC1)CN1c(ccc([N+]([O-])=O)c1)c1C(O)=O)=O |
InChI : InChI=1S/C15H18N2O6/c1-2-23-15(20)10-4-3-7-16(9-10)13-6-5-11(17(21)22)8-12(13)14(18)19/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,19)/t10-/m0/s1 |
InChIK : NHEAJFNQCNBDTF-JTQLQIEISA-N |
CanonicalSyTyLFy : 486524c932f5a0ce |
TotalMolweight : 322.316 |
Molweight : 322.316 |
MonoisotopicMass : 322.116488 |
CLogP : 0.8833 |
CLogS : -3.144 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 239.14 |
Relative PSA : 0.3477 |
PolarSurfaceArea : 112.66 |
Druglikeness : -6.5762 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.56522 |
Molecula Flexibility : 0.53379 |
Molecular Complexity : 0.79602 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 2 |
StereoCon : racemate |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |