MolName : N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide |
MolecularFormula : C17H13N2O5Cl |
Smiles : O=C(c(cc1)cc2c1OCCO2)N/N=C\c(cc1OCOc1c1)c1Cl |
InChI : InChI=1S/C17H13ClN2O5/c18-12-7-16-15(24-9-25-16)6-11(12)8-19-20-17(21)10-1-2-13-14(5-10)23-4-3-22-13/h1-2,5-8H,3-4,9H2,(H,20,21) |
InChIK : PHMLBQFRUYRQSN-UHFFFAOYSA-N |
TotalMolweight : 360.752 |
Molweight : 360.752 |
MonoisotopicMass : 360.0513 |
CLogP : 3.8978 |
CLogS : -5.35 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 256.69 |
Relative PSA : 0.29612 |
PolarSurfaceArea : 78.38 |
Druglikeness : -2.887 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.6 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |