2-[(E)-3-hydroxy-3-phenyl-2-pyridin-1-ium-1-ylprop-2-enylidene]propanedinitrile
Formula:C17H12N3O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-hydroxy-3-phenyl-2-pyridin-1-ium-1-ylprop-2-enylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[(E)-3-hydroxy-3-phenyl-2-pyridin-1-ium-1-ylprop-2-enylidene]propanedinitrile |
| MolecularFormula | C17H12N3O |
| Smiles | N#CC(C#N)=C/C(/[n+]1ccccc1)=C(/c1ccccc1)\O |
| InChI | InChI=1S/C17H11N3O/c18-12-14(13-19)11-16(20-9-5-2-6-10-20)17(21)15-7-3-1-4-8-15/h1-11H/p+1 |
| InChIK | ATNRSSWKHNBTLE-UHFFFAOYSA-O |
| TotalMolweight | 274.302 |
| Molweight | 274.302 |
| MonoisotopicMass | 274.098037 |
| CLogP | -1.4629 |
| CLogS | -3.204 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 227.72 |
| Relative PSA | 0.18874 |
| PolarSurfaceArea | 71.69 |
| Druglikeness | -9.2751 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.47619 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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