(Z)-1-(3-nitrophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine
Formula:C16H18N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(3-nitrophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine is a drug-like molecule.
| MolName | (Z)-1-(3-nitrophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine |
| MolecularFormula | C16H18N5O2 |
| Smiles | [O-][N+](c1cc(/C=N\N(CC2)CCN2c2[nH+]cccc2)ccc1)=O |
| InChI | InChI=1S/C16H17N5O2/c22-21(23)15-5-3-4-14(12-15)13-18-20-10-8-19(9-11-20)16-6-1-2-7-17-16/h1-7,12-13H,8-11H2/p+1 |
| InChIK | UVNZJEQDUULYRU-UHFFFAOYSA-O |
| TotalMolweight | 312.352 |
| Molweight | 312.352 |
| MonoisotopicMass | 312.14605 |
| CLogP | 1.1657 |
| CLogS | -3.368 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 231.38 |
| Relative PSA | 0.2119 |
| PolarSurfaceArea | 78.8 |
| Druglikeness | 1.2591 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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