2-[(Z)-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid
Formula:C22H17N2O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(Z)-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid is not a drug-like molecule.
| MolName | 2-[(Z)-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C22H17N2O3ClS |
| Smiles | OC(c1c(/C=N\NC(c2ccc(CSc(cc3)ccc3Cl)cc2)=O)cccc1)=O |
| InChI | InChI=1S/C22H17ClN2O3S/c23-18-9-11-19(12-10-18)29-14-15-5-7-16(8-6-15)21(26)25-24-13-17-3-1-2-4-20(17)22(27)28/h1-13H,14H2,(H,25,26)(H,27,28) |
| InChIK | YGMFBOLEEFJYAG-UHFFFAOYSA-N |
| TotalMolweight | 424.907 |
| Molweight | 424.907 |
| MonoisotopicMass | 424.06484 |
| CLogP | 5.2541 |
| CLogS | -6.899 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 317.52 |
| Relative PSA | 0.25082 |
| PolarSurfaceArea | 104.06 |
| Druglikeness | 4.5163 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]benzoic acid
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