2-[1-[(E)-1-(furan-2-yl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
Formula:C21H13N3O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[1-[(E)-1-(furan-2-yl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[1-[(E)-1-(furan-2-yl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile |
| MolecularFormula | C21H13N3O2 |
| Smiles | N#CC(C#N)=C(C=CC=C1)N1/C(/C(c1ccccc1)=O)=C/c1ccco1 |
| InChI | InChI=1S/C21H13N3O2/c22-14-17(15-23)19-10-4-5-11-24(19)20(13-18-9-6-12-26-18)21(25)16-7-2-1-3-8-16/h1-13H |
| InChIK | SOOFOVWCKIIVJR-UHFFFAOYSA-N |
| TotalMolweight | 339.353 |
| Molweight | 339.353 |
| MonoisotopicMass | 339.100777 |
| CLogP | 3.1013 |
| CLogS | -5.205 |
| H Acceptors | 5 |
| TotalSurfaceArea | 281.31 |
| Relative PSA | 0.20554 |
| PolarSurfaceArea | 81.03 |
| Druglikeness | -6.6038 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.42308 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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