MolName : [2-benzoyloxy-4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] benzoate |
MolecularFormula : C30H22N2O7 |
Smiles : O=C(c(cc1)cc2c1OCCO2)N/N=C\c(cc1)cc(OC(c2ccccc2)=O)c1OC(c1ccccc1)=O |
InChI : InChI=1S/C30H22N2O7/c33-28(23-12-14-24-26(18-23)37-16-15-36-24)32-31-19-20-11-13-25(38-29(34)21-7-3-1-4-8-21)27(17-20)39-30(35)22-9-5-2-6-10-22/h1-14,17-19H,15-16H2,(H,32,33) |
InChIK : IJZQJUDYZGMYGX-UHFFFAOYSA-N |
TotalMolweight : 522.512 |
Molweight : 522.512 |
MonoisotopicMass : 522.142703 |
CLogP : 6.0414 |
CLogS : -6.843 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 396.03 |
Relative PSA : 0.25778 |
PolarSurfaceArea : 112.52 |
Druglikeness : -3.0943 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.51282 |
Fragments : 1 |
Non HAtoms : 39 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 9 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |