2-[(Z)-N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid
Formula:C20H13N3O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid is not a drug-like molecule.
| MolName | 2-[(Z)-N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid |
| MolecularFormula | C20H13N3O4Cl2 |
| Smiles | [O-][N+](c(cc(cc1)/C(/c(cccc2)c2C(O)=O)=N/Nc2cc(Cl)ccc2)c1Cl)=O |
| InChI | InChI=1S/C20H13Cl2N3O4/c21-13-4-3-5-14(11-13)23-24-19(15-6-1-2-7-16(15)20(26)27)12-8-9-17(22)18(10-12)25(28)29/h1-11,23H,(H,26,27) |
| InChIK | SIBZYMXOYFAVTC-UHFFFAOYSA-N |
| TotalMolweight | 430.246 |
| Molweight | 430.246 |
| MonoisotopicMass | 429.028311 |
| CLogP | 5.8131 |
| CLogS | -6.87 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 305.82 |
| Relative PSA | 0.26005 |
| PolarSurfaceArea | 107.51 |
| Druglikeness | -4.0575 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41379 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(Z)-N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid | 2 - 2-[(Z)-N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid
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