2-[(Z)-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
Formula:C26H26N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C26H26N4O3 |
| Smiles | OC(c1c(/C=N\NC(c2ccc(CN(CC3)CCN3c3ccccc3)cc2)=O)cccc1)=O |
| InChI | InChI=1S/C26H26N4O3/c31-25(28-27-18-22-6-4-5-9-24(22)26(32)33)21-12-10-20(11-13-21)19-29-14-16-30(17-15-29)23-7-2-1-3-8-23/h1-13,18H,14-17,19H2,(H,28,31)(H,32,33) |
| InChIK | RGKJBPFADVCAJB-UHFFFAOYSA-N |
| TotalMolweight | 442.517 |
| Molweight | 442.517 |
| MonoisotopicMass | 442.200491 |
| CLogP | 2.9567 |
| CLogS | -4.662 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 346.75 |
| Relative PSA | 0.19971 |
| PolarSurfaceArea | 85.24 |
| Druglikeness | 8.6506 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
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