(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(5-nitrofuran-2-yl)methanimine
Formula:C16H18N4O3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(5-nitrofuran-2-yl)methanimine is a drug-like molecule.
| MolName | (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(5-nitrofuran-2-yl)methanimine |
| MolecularFormula | C16H18N4O3Cl |
| Smiles | [O-][N+](c1ccc(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)o1)=O |
| InChI | InChI=1S/C16H17ClN4O3/c17-14-3-1-13(2-4-14)12-19-7-9-20(10-8-19)18-11-15-5-6-16(24-15)21(22)23/h1-6,11H,7-10,12H2/p+1 |
| InChIK | QAHADONLVXKKFG-UHFFFAOYSA-O |
| TotalMolweight | 349.797 |
| Molweight | 349.797 |
| MonoisotopicMass | 349.106743 |
| CLogP | 1.4486 |
| CLogS | -4.059 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 276.5 |
| Relative PSA | 0.27913 |
| PolarSurfaceArea | 79 |
| Druglikeness | 3.4025 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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