4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoic acid
Formula:C17H11N2O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoic acid |
| MolecularFormula | C17H11N2O3Cl |
| Smiles | N#C/C(/C(Nc1cccc(Cl)c1)=O)=C\c(cc1)ccc1C(O)=O |
| InChI | InChI=1S/C17H11ClN2O3/c18-14-2-1-3-15(9-14)20-16(21)13(10-19)8-11-4-6-12(7-5-11)17(22)23/h1-9H,(H,20,21)(H,22,23) |
| InChIK | FTMZWFIJJCVNGW-UHFFFAOYSA-N |
| TotalMolweight | 326.738 |
| Molweight | 326.738 |
| MonoisotopicMass | 326.04582 |
| CLogP | 3.0794 |
| CLogS | -4.519 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 248.17 |
| Relative PSA | 0.25869 |
| PolarSurfaceArea | 90.19 |
| Druglikeness | -1.781 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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