N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-nitroaniline
Molecular Formula : C15H13N3O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-nitroaniline is a drug-like molecule.
MolName : N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-nitroaniline |
MolecularFormula : C15H13N3O4 |
Smiles : [O-][N+](c(cc1)ccc1N/N=C\c(cc1)cc2c1OCCO2)=O |
InChI : InChI=1S/C15H13N3O4/c19-18(20)13-4-2-12(3-5-13)17-16-10-11-1-6-14-15(9-11)22-8-7-21-14/h1-6,9-10,17H,7-8H2 |
InChIK : RUQQDPKJBXRSGD-UHFFFAOYSA-N |
TotalMolweight : 299.285 |
Molweight : 299.285 |
MonoisotopicMass : 299.090607 |
CLogP : 3.8981 |
CLogS : -3.791 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 226.93 |
Relative PSA : 0.3234 |
PolarSurfaceArea : 88.67 |
Druglikeness : -10.46 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde |
Shape Index : 0.68182 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |