3-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenol
Formula:C18H21N3OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenol is a drug-like molecule.
| MolName | 3-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenol |
| MolecularFormula | C18H21N3OCl |
| Smiles | Oc1cccc(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)c1 |
| InChI | InChI=1S/C18H20ClN3O/c19-17-6-4-15(5-7-17)14-21-8-10-22(11-9-21)20-13-16-2-1-3-18(23)12-16/h1-7,12-13,23H,8-11,14H2/p+1 |
| InChIK | JVPGCENVDPAAFH-UHFFFAOYSA-O |
| TotalMolweight | 330.838 |
| Molweight | 330.838 |
| MonoisotopicMass | 330.137314 |
| CLogP | 1.1696 |
| CLogS | -3.096 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 269.49 |
| Relative PSA | 0.16977 |
| PolarSurfaceArea | 40.27 |
| Druglikeness | 3.6962 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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