MolName : N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(trifluoromethyl)aniline |
MolecularFormula : C16H13N2O2F3 |
Smiles : FC(c(cccc1)c1N/N=C\c(cc1)cc2c1OCCO2)(F)F |
InChI : InChI=1S/C16H13F3N2O2/c17-16(18,19)12-3-1-2-4-13(12)21-20-10-11-5-6-14-15(9-11)23-8-7-22-14/h1-6,9-10,21H,7-8H2 |
InChIK : RIKPVLASAUZSOF-UHFFFAOYSA-N |
TotalMolweight : 322.285 |
Molweight : 322.285 |
MonoisotopicMass : 322.092912 |
CLogP : 5.668 |
CLogS : -4.109 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 232.72 |
Relative PSA : 0.18464 |
PolarSurfaceArea : 42.85 |
Druglikeness : -12.441 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.56522 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |