N-[(Z)-2,3-dihydro-1,4-dioxin-5-ylmethylideneamino]-4-nitroaniline
Molecular Formula : C11H11N3O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |N-[(Z)-2,3-dihydro-1,4-dioxin-5-ylmethylideneamino]-4-nitroaniline is a drug-like molecule.
MolName : N-[(Z)-2,3-dihydro-1,4-dioxin-5-ylmethylideneamino]-4-nitroaniline |
MolecularFormula : C11H11N3O4 |
Smiles : [O-][N+](c(cc1)ccc1N/N=C\C1=COCCO1)=O |
InChI : InChI=1S/C11H11N3O4/c15-14(16)10-3-1-9(2-4-10)13-12-7-11-8-17-5-6-18-11/h1-4,7-8,13H,5-6H2 |
InChIK : WLCPQZLAKIBIRT-UHFFFAOYSA-N |
TotalMolweight : 249.225 |
Molweight : 249.225 |
MonoisotopicMass : 249.074957 |
CLogP : 1.3209 |
CLogS : -2.681 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 191.88 |
Relative PSA : 0.38248 |
PolarSurfaceArea : 88.67 |
Druglikeness : -10.477 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde |
Shape Index : 0.72222 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |