4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]benzonitrile
Formula:C14H8NOBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]benzonitrile |
| MolecularFormula | C14H8NOBrS |
| Smiles | N#Cc(cc1)ccc1C(/C=C/c(s1)ccc1Br)=O |
| InChI | InChI=1S/C14H8BrNOS/c15-14-8-6-12(18-14)5-7-13(17)11-3-1-10(9-16)2-4-11/h1-8H |
| InChIK | MFEMVQSKLVVWNA-UHFFFAOYSA-N |
| TotalMolweight | 318.194 |
| Molweight | 318.194 |
| MonoisotopicMass | 316.950995 |
| CLogP | 3.9359 |
| CLogS | -5.474 |
| H Acceptors | 2 |
| TotalSurfaceArea | 213.55 |
| Relative PSA | 0.2199 |
| PolarSurfaceArea | 69.1 |
| Druglikeness | -5.5539 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Symmetricatoms | 2 |
| StereoCon |
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