2-[1-[(E)-1-(4-chlorophenyl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
Formula:C23H14N3OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[1-[(E)-1-(4-chlorophenyl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[1-[(E)-1-(4-chlorophenyl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile |
| MolecularFormula | C23H14N3OCl |
| Smiles | N#CC(C#N)=C(C=CC=C1)N1/C(/C(c1ccccc1)=O)=C/c(cc1)ccc1Cl |
| InChI | InChI=1S/C23H14ClN3O/c24-20-11-9-17(10-12-20)14-22(23(28)18-6-2-1-3-7-18)27-13-5-4-8-21(27)19(15-25)16-26/h1-14H |
| InChIK | FQOZZWFTQZNYBR-UHFFFAOYSA-N |
| TotalMolweight | 383.837 |
| Molweight | 383.837 |
| MonoisotopicMass | 383.082539 |
| CLogP | 4.5186 |
| CLogS | -6.259 |
| H Acceptors | 4 |
| TotalSurfaceArea | 307.04 |
| Relative PSA | 0.14236 |
| PolarSurfaceArea | 67.89 |
| Druglikeness | -6.2515 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[1-[(E)-1-(4-chlorophenyl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile | 2 - 2-[1-[(E)-1-(4-chlorophenyl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
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