2-chloro-5-[(2Z)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]benzoic acid
Formula:C16H14N3O5ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-chloro-5-[(2Z)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]benzoic acid is a drug-like molecule.
| MolName | 2-chloro-5-[(2Z)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C16H14N3O5ClS |
| Smiles | [O-][N+](c(cc(/C=N\Nc(cc1)cc(C(O)=O)c1Cl)cc1)c1SCCO)=O |
| InChI | InChI=1S/C16H14ClN3O5S/c17-13-3-2-11(8-12(13)16(22)23)19-18-9-10-1-4-15(26-6-5-21)14(7-10)20(24)25/h1-4,7-9,19,21H,5-6H2,(H,22,23) |
| InChIK | XVIAOUXBSHSQNV-UHFFFAOYSA-N |
| TotalMolweight | 395.822 |
| Molweight | 395.822 |
| MonoisotopicMass | 395.034269 |
| CLogP | 4.0579 |
| CLogS | -4.931 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 283.79 |
| Relative PSA | 0.38803 |
| PolarSurfaceArea | 153.04 |
| Druglikeness | -2.8475 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-chloro-5-[(2Z)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]benzoic acid | 2 - 2-chloro-5-[(2Z)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]benzoic acid
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