(Z)-1-(2-chloro-5-nitrophenyl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine
Formula:C18H19N4O2Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(2-chloro-5-nitrophenyl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine is a drug-like molecule.
| MolName | (Z)-1-(2-chloro-5-nitrophenyl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine |
| MolecularFormula | C18H19N4O2Cl2 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)c1Cl)=O |
| InChI | InChI=1S/C18H18Cl2N4O2/c19-16-3-1-14(2-4-16)13-22-7-9-23(10-8-22)21-12-15-11-17(24(25)26)5-6-18(15)20/h1-6,11-12H,7-10,13H2/p+1 |
| InChIK | UEAHVJXFVAYRHT-UHFFFAOYSA-O |
| TotalMolweight | 394.281 |
| Molweight | 394.281 |
| MonoisotopicMass | 393.088505 |
| CLogP | 2.5145 |
| CLogS | -4.588 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 302.23 |
| Relative PSA | 0.20868 |
| 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 | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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