(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-nitrophenyl)methanimine
Formula:C18H20N4O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-nitrophenyl)methanimine is a drug-like molecule.
| MolName | (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-nitrophenyl)methanimine |
| MolecularFormula | C18H20N4O2Cl |
| Smiles | [O-][N+](c1ccc(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)cc1)=O |
| InChI | InChI=1S/C18H19ClN4O2/c19-17-5-1-16(2-6-17)14-21-9-11-22(12-10-21)20-13-15-3-7-18(8-4-15)23(24)25/h1-8,13H,9-12,14H2/p+1 |
| InChIK | ZZHLKYUIJSQCHI-UHFFFAOYSA-O |
| TotalMolweight | 359.836 |
| Molweight | 359.836 |
| MonoisotopicMass | 359.127478 |
| CLogP | 1.9085 |
| CLogS | -3.852 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 286.81 |
| Relative PSA | 0.2199 |
| PolarSurfaceArea | 65.86 |
| Druglikeness | -1.0785 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.72 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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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1 - (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-nitrophenyl)methanimine | 2 - (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-nitrophenyl)methanimine
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