(2E,4E)-N-(4-bromophenyl)-2-cyano-5-phenylpenta-2,4-dienamide
Formula:C18H13N2OBr
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(2E,4E)-N-(4-bromophenyl)-2-cyano-5-phenylpenta-2,4-dienamide is a drug-like molecule.
| MolName | (2E,4E)-N-(4-bromophenyl)-2-cyano-5-phenylpenta-2,4-dienamide |
| MolecularFormula | C18H13N2OBr |
| Smiles | N#C/C(/C(Nc(cc1)ccc1Br)=O)=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C18H13BrN2O/c19-16-9-11-17(12-10-16)21-18(22)15(13-20)8-4-7-14-5-2-1-3-6-14/h1-12H,(H,21,22) |
| InChIK | TUTQMQXXMNTHAR-UHFFFAOYSA-N |
| TotalMolweight | 353.218 |
| Molweight | 353.218 |
| MonoisotopicMass | 352.021124 |
| CLogP | 4.3701 |
| CLogS | -4.916 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 253.78 |
| Relative PSA | 0.14997 |
| PolarSurfaceArea | 52.89 |
| Druglikeness | -3.3549 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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