2-[1-[(Z)-3-(4-bromophenyl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
Formula:C23H14N3OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[1-[(Z)-3-(4-bromophenyl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[1-[(Z)-3-(4-bromophenyl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile |
| MolecularFormula | C23H14N3OBr |
| Smiles | N#CC(C#N)=C(C=CC=C1)N1/C(/C(c(cc1)ccc1Br)=O)=C\c1ccccc1 |
| InChI | InChI=1S/C23H14BrN3O/c24-20-11-9-18(10-12-20)23(28)22(14-17-6-2-1-3-7-17)27-13-5-4-8-21(27)19(15-25)16-26/h1-14H |
| InChIK | QWGYDBJBMVZHIQ-UHFFFAOYSA-N |
| TotalMolweight | 428.288 |
| Molweight | 428.288 |
| MonoisotopicMass | 427.032023 |
| CLogP | 4.6378 |
| CLogS | -6.357 |
| H Acceptors | 4 |
| TotalSurfaceArea | 310.25 |
| Relative PSA | 0.14089 |
| PolarSurfaceArea | 67.89 |
| Druglikeness | -8.109 |
| 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-[(Z)-3-(4-bromophenyl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile | 2 - 2-[1-[(Z)-3-(4-bromophenyl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
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