MolName : 4-amino-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide |
MolecularFormula : C16H14N4O3 |
Smiles : Nc(cc1)ccc1C(N/N=C/C=C/c1cccc([N+]([O-])=O)c1)=O |
InChI : InChI=1S/C16H14N4O3/c17-14-8-6-13(7-9-14)16(21)19-18-10-2-4-12-3-1-5-15(11-12)20(22)23/h1-11H,17H2,(H,19,21) |
InChIK : KGTJWBGDOGMLEC-UHFFFAOYSA-N |
TotalMolweight : 310.312 |
Molweight : 310.312 |
MonoisotopicMass : 310.106591 |
CLogP : 1.621 |
CLogS : -4.549 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 245.68 |
Relative PSA : 0.33255 |
PolarSurfaceArea : 113.3 |
Druglikeness : -0.75966 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.69565 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |