(E)-3-(2,4-dichlorophenyl)-2-(thiophene-3-carbonyl)prop-2-enenitrile
Formula:C14H7NOCl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2,4-dichlorophenyl)-2-(thiophene-3-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(2,4-dichlorophenyl)-2-(thiophene-3-carbonyl)prop-2-enenitrile |
| MolecularFormula | C14H7NOCl2S |
| Smiles | N#C/C(/C(c1cscc1)=O)=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C14H7Cl2NOS/c15-12-2-1-9(13(16)6-12)5-11(7-17)14(18)10-3-4-19-8-10/h1-6,8H |
| InChIK | CHZPEFDUCAHSSD-UHFFFAOYSA-N |
| TotalMolweight | 308.188 |
| Molweight | 308.188 |
| MonoisotopicMass | 306.962538 |
| CLogP | 4.1522 |
| CLogS | -5.484 |
| H Acceptors | 2 |
| TotalSurfaceArea | 223.97 |
| Relative PSA | 0.20967 |
| PolarSurfaceArea | 69.1 |
| Druglikeness | -3.3071 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| StereoCon |
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