4-[(Z)-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]hydrazinylidene]methyl]benzoic acid
Formula:C21H23N4O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C21H23N4O3Cl |
| Smiles | OC(c1ccc(/C=N\NC(CN2CCN(Cc(cc3)ccc3Cl)CC2)=O)cc1)=O |
| InChI | InChI=1S/C21H23ClN4O3/c22-19-7-3-17(4-8-19)14-25-9-11-26(12-10-25)15-20(27)24-23-13-16-1-5-18(6-2-16)21(28)29/h1-8,13H,9-12,14-15H2,(H,24,27)(H,28,29) |
| InChIK | FXZXGJRVDRXSND-UHFFFAOYSA-N |
| TotalMolweight | 414.892 |
| Molweight | 414.892 |
| MonoisotopicMass | 414.145868 |
| CLogP | 0.7859 |
| CLogS | -3.315 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 316.17 |
| Relative PSA | 0.21903 |
| PolarSurfaceArea | 85.24 |
| Druglikeness | 9.005 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.72414 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]hydrazinylidene]methyl]benzoic acid
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