N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2,4-dinitroaniline
Molecular Formula : C15H12N4O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2,4-dinitroaniline is a drug-like molecule.
MolName : N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2,4-dinitroaniline |
MolecularFormula : C15H12N4O6 |
Smiles : [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(cc1)cc2c1OCCO2)=O |
InChI : InChI=1S/C15H12N4O6/c20-18(21)11-2-3-12(13(8-11)19(22)23)17-16-9-10-1-4-14-15(7-10)25-6-5-24-14/h1-4,7-9,17H,5-6H2 |
InChIK : XOWOOWNOEKFJSE-UHFFFAOYSA-N |
TotalMolweight : 344.282 |
Molweight : 344.282 |
MonoisotopicMass : 344.075686 |
CLogP : 2.9765 |
CLogS : -4.251 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 250.6 |
Relative PSA : 0.41425 |
PolarSurfaceArea : 134.49 |
Druglikeness : -10.46 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde |
Shape Index : 0.6 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
AcidicOxygens : 2 |
StereoCon : |