(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C19H12N3O5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C19H12N3O5F3 |
| Smiles | N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C19H12F3N3O5/c20-19(21,22)13-4-2-1-3-11(13)7-12(10-23)18(26)24-14-8-16-17(30-6-5-29-16)9-15(14)25(27)28/h1-4,7-9H,5-6H2,(H,24,26) |
| InChIK | AVSREDOKTPLSOU-UHFFFAOYSA-N |
| TotalMolweight | 419.314 |
| Molweight | 419.314 |
| MonoisotopicMass | 419.072906 |
| CLogP | 2.8938 |
| CLogS | -5.19 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 295.8 |
| Relative PSA | 0.29912 |
| PolarSurfaceArea | 117.17 |
| Druglikeness | -21.093 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
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