(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
Formula:C19H13N3O6F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide |
| MolecularFormula | C19H13N3O6F2 |
| Smiles | N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c(cc1)ccc1OC(F)F |
| InChI | InChI=1S/C19H13F2N3O6/c20-19(21)30-13-3-1-11(2-4-13)7-12(10-22)18(25)23-14-8-16-17(29-6-5-28-16)9-15(14)24(26)27/h1-4,7-9,19H,5-6H2,(H,23,25) |
| InChIK | RYUNEMJSFOMXKP-UHFFFAOYSA-N |
| TotalMolweight | 417.323 |
| Molweight | 417.323 |
| MonoisotopicMass | 417.077243 |
| CLogP | 2.2149 |
| CLogS | -5.034 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 301.54 |
| Relative PSA | 0.32659 |
| PolarSurfaceArea | 126.4 |
| Druglikeness | -16.659 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide | 2 - (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off