3-[[(E)-3-[4-(benzenesulfonyloxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
Formula:C23H16N2O6S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
3-[[(E)-3-[4-(benzenesulfonyloxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is a drug-like molecule.
| MolName | 3-[[(E)-3-[4-(benzenesulfonyloxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid |
| MolecularFormula | C23H16N2O6S |
| Smiles | N#C/C(/C(Nc1cc(C(O)=O)ccc1)=O)=C\c(cc1)ccc1OS(c1ccccc1)(=O)=O |
| InChI | InChI=1S/C23H16N2O6S/c24-15-18(22(26)25-19-6-4-5-17(14-19)23(27)28)13-16-9-11-20(12-10-16)31-32(29,30)21-7-2-1-3-8-21/h1-14H,(H,25,26)(H,27,28) |
| InChIK | ZJXSPSOJIJHSHQ-UHFFFAOYSA-N |
| TotalMolweight | 448.454 |
| Molweight | 448.454 |
| MonoisotopicMass | 448.072908 |
| CLogP | 3.3523 |
| CLogS | -4.557 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 331.09 |
| Relative PSA | 0.31043 |
| PolarSurfaceArea | 141.94 |
| Druglikeness | -9.3544 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[[(E)-3-[4-(benzenesulfonyloxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid | 2 - 3-[[(E)-3-[4-(benzenesulfonyloxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
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