(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C18H10N2O3BrF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C18H10N2O3BrF3 |
| Smiles | N#C/C(/C(Nc1cc(C(F)(F)F)ccc1)=O)=C\c(cc1OCOc1c1)c1Br |
| InChI | InChI=1S/C18H10BrF3N2O3/c19-14-7-16-15(26-9-27-16)5-10(14)4-11(8-23)17(25)24-13-3-1-2-12(6-13)18(20,21)22/h1-7H,9H2,(H,24,25) |
| InChIK | OSFFUFNKKURLIA-UHFFFAOYSA-N |
| TotalMolweight | 439.186 |
| Molweight | 439.186 |
| MonoisotopicMass | 437.982688 |
| CLogP | 4.6732 |
| CLogS | -6.093 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 277 |
| Relative PSA | 0.2096 |
| PolarSurfaceArea | 71.35 |
| Druglikeness | -10.803 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
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