(E)-N-benzyl-3-(4-bromophenyl)-2-cyanoprop-2-enamide
Formula:C17H13N2OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-benzyl-3-(4-bromophenyl)-2-cyanoprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-benzyl-3-(4-bromophenyl)-2-cyanoprop-2-enamide |
| MolecularFormula | C17H13N2OBr |
| Smiles | N#C/C(/C(NCc1ccccc1)=O)=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C17H13BrN2O/c18-16-8-6-13(7-9-16)10-15(11-19)17(21)20-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,20,21) |
| InChIK | GIDBUZGWLNIYCF-UHFFFAOYSA-N |
| TotalMolweight | 341.207 |
| Molweight | 341.207 |
| MonoisotopicMass | 340.021124 |
| CLogP | 3.4229 |
| CLogS | -4.42 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 241.04 |
| Relative PSA | 0.1579 |
| PolarSurfaceArea | 52.89 |
| Druglikeness | -3.1009 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - (E)-N-benzyl-3-(4-bromophenyl)-2-cyanoprop-2-enamide | 2 - (E)-N-benzyl-3-(4-bromophenyl)-2-cyanoprop-2-enamide
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