(2S)-2-(3-nitropyridin-2-yl)-2-pyridin-2-ylacetonitrile
Formula:C12H8N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2S)-2-(3-nitropyridin-2-yl)-2-pyridin-2-ylacetonitrile is a drug-like molecule.
| MolName | (2S)-2-(3-nitropyridin-2-yl)-2-pyridin-2-ylacetonitrile |
| MolecularFormula | C12H8N4O2 |
| Smiles | N#C[C@@H](c1ncccc1)c(nccc1)c1[N+]([O-])=O |
| InChI | InChI=1S/C12H8N4O2/c13-8-9(10-4-1-2-6-14-10)12-11(16(17)18)5-3-7-15-12/h1-7,9H/t9-/m0/s1 |
| InChIK | QIJWZKVYVHEKPL-VIFPVBQESA-N |
| TotalMolweight | 240.222 |
| Molweight | 240.222 |
| MonoisotopicMass | 240.064726 |
| CLogP | 0.3769 |
| CLogS | -2.334 |
| H Acceptors | 6 |
| TotalSurfaceArea | 188.42 |
| Relative PSA | 0.34986 |
| PolarSurfaceArea | 95.39 |
| Druglikeness | -10.799 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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