(E)-3-anilino-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enenitrile
Formula:C14H12N3O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-anilino-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-anilino-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enenitrile |
| MolecularFormula | C14H12N3O |
| Smiles | N#C/C(/[n+]1ccccc1)=C(/Nc1ccccc1)\O |
| InChI | InChI=1S/C14H11N3O/c15-11-13(17-9-5-2-6-10-17)14(18)16-12-7-3-1-4-8-12/h1-10,16H/p+1 |
| InChIK | IRZUASJNEOUIQX-UHFFFAOYSA-O |
| TotalMolweight | 238.269 |
| Molweight | 238.269 |
| MonoisotopicMass | 238.098037 |
| CLogP | -2.0924 |
| CLogS | -4.024 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 192.76 |
| Relative PSA | 0.21208 |
| PolarSurfaceArea | 59.93 |
| Druglikeness | -4.7424 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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