(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
Formula:C22H21N2O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide |
| MolecularFormula | C22H21N2O2Br |
| Smiles | N#C/C(/C(NC1CCCC1)=O)=C\c(cc1)cc(Br)c1OCc1ccccc1 |
| InChI | InChI=1S/C22H21BrN2O2/c23-20-13-17(10-11-21(20)27-15-16-6-2-1-3-7-16)12-18(14-24)22(26)25-19-8-4-5-9-19/h1-3,6-7,10-13,19H,4-5,8-9,15H2,(H,25,26) |
| InChIK | QKWAYHAPPZNACM-UHFFFAOYSA-N |
| TotalMolweight | 425.325 |
| Molweight | 425.325 |
| MonoisotopicMass | 424.078639 |
| CLogP | 4.5666 |
| CLogS | -5.742 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 305.08 |
| Relative PSA | 0.15753 |
| PolarSurfaceArea | 62.12 |
| Druglikeness | -5.4992 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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