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 : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |