(Z)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
Formula:C13H14N6O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is a drug-like molecule.
| MolName | (Z)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine |
| MolecularFormula | C13H14N6O2 |
| Smiles | [O-][N+](c(cc(/C=N\n1cnnc1)cc1)c1N1CCCC1)=O |
| InChI | InChI=1S/C13H14N6O2/c20-19(21)13-7-11(8-16-18-9-14-15-10-18)3-4-12(13)17-5-1-2-6-17/h3-4,7-10H,1-2,5-6H2 |
| InChIK | WBSMGVNCUGTNGE-UHFFFAOYSA-N |
| TotalMolweight | 286.294 |
| Molweight | 286.294 |
| MonoisotopicMass | 286.117824 |
| CLogP | 0.7977 |
| CLogS | -5.492 |
| H Acceptors | 8 |
| TotalSurfaceArea | 220.01 |
| Relative PSA | 0.33767 |
| PolarSurfaceArea | 92.13 |
| Druglikeness | -0.26532 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine | 2 - (Z)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
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