MolName : [3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate |
MolecularFormula : C23H17N2O5F |
Smiles : O=C(c(cc1)cc2c1OCCO2)N/N=C\c1cccc(OC(c2cccc(F)c2)=O)c1 |
InChI : InChI=1S/C23H17FN2O5/c24-18-5-2-4-17(12-18)23(28)31-19-6-1-3-15(11-19)14-25-26-22(27)16-7-8-20-21(13-16)30-10-9-29-20/h1-8,11-14H,9-10H2,(H,26,27) |
InChIK : ZSTKXECZPJQODN-UHFFFAOYSA-N |
TotalMolweight : 420.395 |
Molweight : 420.395 |
MonoisotopicMass : 420.112151 |
CLogP : 4.7117 |
CLogS : -5.687 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 314.87 |
Relative PSA : 0.25106 |
PolarSurfaceArea : 86.22 |
Druglikeness : -4.4343 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.6129 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 5 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |