4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoic acid
Formula:C17H11N2O3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C17H11N2O3ClS |
| Smiles | OC(c1ccc(/C=N\NC(c(sc2c3cccc2)c3Cl)=O)cc1)=O |
| InChI | InChI=1S/C17H11ClN2O3S/c18-14-12-3-1-2-4-13(12)24-15(14)16(21)20-19-9-10-5-7-11(8-6-10)17(22)23/h1-9H,(H,20,21)(H,22,23) |
| InChIK | OQCQPXLPHHDKEE-UHFFFAOYSA-N |
| TotalMolweight | 358.804 |
| Molweight | 358.804 |
| MonoisotopicMass | 358.01789 |
| CLogP | 4.2139 |
| CLogS | -5.819 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 257.05 |
| Relative PSA | 0.32099 |
| PolarSurfaceArea | 107 |
| Druglikeness | 5.4465 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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