Chemical : 3-(2,6-Dimethylmorpholin-4-yl)-4-(methanesulfonyl)benzoic acid
Casrn : 1000018-49-4 |
MolName : 3-(2,6-Dimethylmorpholin-4-yl)-4-(methanesulfonyl)benzoic acid |
MolecularFormula : C14H19NO5S |
Smiles : CC(C1)OC(C)CN1c(cc(cc1)C(O)=O)c1S(C)(=O)=O |
InChI : InChI=1S/C14H19NO5S/c1-9-7-15(8-10(2)20-9)12-6-11(14(16)17)4-5-13(12)21(3,18)19/h4-6,9-10H,7-8H2,1-3H3,(H,16,17) |
InChIK : KUHMXFFFEAEMPI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7f96513bc75c152d |
TotalMolweight : 313.373 |
Molweight : 313.373 |
MonoisotopicMass : 313.098394 |
CLogP : 0.4651 |
CLogS : -2.905 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 222.04 |
Relative PSA : 0.30747 |
PolarSurfaceArea : 92.29 |
Druglikeness : 2.5797 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42857 |
Molecula Flexibility : 0.48561 |
Molecular Complexity : 0.79656 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 4 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |