4-[(Z)-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
Formula:C18H13N4O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C18H13N4O3Cl |
| Smiles | OC(c1ccc(/C=N\NC(c2cc(-c(cc3)ccc3Cl)n[nH]2)=O)cc1)=O |
| InChI | InChI=1S/C18H13ClN4O3/c19-14-7-5-12(6-8-14)15-9-16(22-21-15)17(24)23-20-10-11-1-3-13(4-2-11)18(25)26/h1-10H,(H,21,22)(H,23,24)(H,25,26) |
| InChIK | MMBPWUWNMLLXOS-UHFFFAOYSA-N |
| TotalMolweight | 368.779 |
| Molweight | 368.779 |
| MonoisotopicMass | 368.067618 |
| CLogP | 2.9905 |
| CLogS | -4.845 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 274.6 |
| Relative PSA | 0.31723 |
| PolarSurfaceArea | 107.44 |
| Druglikeness | 5.4833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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