(E)-3-(5-bromo-2-cyanophenyl)-N-(2-hydroxyethyl)prop-2-enamide
Formula:C12H11N2O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-bromo-2-cyanophenyl)-N-(2-hydroxyethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(5-bromo-2-cyanophenyl)-N-(2-hydroxyethyl)prop-2-enamide |
| MolecularFormula | C12H11N2O2Br |
| Smiles | N#Cc(cc1)c(/C=C/C(NCCO)=O)cc1Br |
| InChI | InChI=1S/C12H11BrN2O2/c13-11-3-1-10(8-14)9(7-11)2-4-12(17)15-5-6-16/h1-4,7,16H,5-6H2,(H,15,17) |
| InChIK | CQIOIVRLPJGIPC-UHFFFAOYSA-N |
| TotalMolweight | 295.135 |
| Molweight | 295.135 |
| MonoisotopicMass | 294.000389 |
| CLogP | 1.468 |
| CLogS | -3.391 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 203.18 |
| Relative PSA | 0.2518 |
| PolarSurfaceArea | 73.12 |
| Druglikeness | -5.8755 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Amides | 1 |
| StereoCon |
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