4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
Formula:C16H11N3O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C16H11N3O4Cl2 |
| Smiles | OC(c1ccc(/C=N\NC(C(Nc(cc2)cc(Cl)c2Cl)=O)=O)cc1)=O |
| InChI | InChI=1S/C16H11Cl2N3O4/c17-12-6-5-11(7-13(12)18)20-14(22)15(23)21-19-8-9-1-3-10(4-2-9)16(24)25/h1-8H,(H,20,22)(H,21,23)(H,24,25) |
| InChIK | HXWUHFLDVVAQBJ-UHFFFAOYSA-N |
| TotalMolweight | 380.186 |
| Molweight | 380.186 |
| MonoisotopicMass | 379.012661 |
| CLogP | 2.841 |
| CLogS | -5.01 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 271.14 |
| Relative PSA | 0.31958 |
| PolarSurfaceArea | 107.86 |
| Druglikeness | 3.5385 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| 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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1 - 4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
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