MolName : N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide |
MolecularFormula : C13H12N2O4F2 |
Smiles : O=C(C1=COCCO1)N/N=C\c(cccc1)c1OC(F)F |
InChI : InChI=1S/C13H12F2N2O4/c14-13(15)21-10-4-2-1-3-9(10)7-16-17-12(18)11-8-19-5-6-20-11/h1-4,7-8,13H,5-6H2,(H,17,18) |
InChIK : IBFZWVPEMVLLDZ-UHFFFAOYSA-N |
TotalMolweight : 298.244 |
Molweight : 298.244 |
MonoisotopicMass : 298.076514 |
CLogP : 1.0835 |
CLogS : -3.493 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 221.16 |
Relative PSA : 0.29847 |
PolarSurfaceArea : 69.15 |
Druglikeness : -5.574 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.61905 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |