4-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate
Formula:C19H20N3O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate is a drug-like molecule.
| MolName | 4-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate |
| MolecularFormula | C19H20N3O2Cl |
| Smiles | [O-]C(c1ccc(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)cc1)=O |
| InChI | InChI=1S/C19H20ClN3O2/c20-18-7-3-16(4-8-18)14-22-9-11-23(12-10-22)21-13-15-1-5-17(6-2-15)19(24)25/h1-8,13H,9-12,14H2,(H,24,25) |
| InChIK | LFOYZXLHRKOCDJ-UHFFFAOYSA-N |
| TotalMolweight | 357.84 |
| Molweight | 357.84 |
| MonoisotopicMass | 357.124404 |
| CLogP | 0.2392 |
| CLogS | -3.405 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 288.42 |
| Relative PSA | 0.20793 |
| PolarSurfaceArea | 60.17 |
| Druglikeness | 3.75 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.72 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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