MolName : 3-(3-nitrophenyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide |
MolecularFormula : C17H12N6O5 |
Smiles : [O-][N+](c1ccc(/C=N\NC(c2cc(-c3cccc([N+]([O-])=O)c3)n[nH]2)=O)cc1)=O |
InChI : InChI=1S/C17H12N6O5/c24-17(21-18-10-11-4-6-13(7-5-11)22(25)26)16-9-15(19-20-16)12-2-1-3-14(8-12)23(27)28/h1-10H,(H,19,20)(H,21,24) |
InChIK : IGTVGACENWNOCZ-UHFFFAOYSA-N |
TotalMolweight : 380.319 |
Molweight : 380.319 |
MonoisotopicMass : 380.086919 |
CLogP : 1.0562 |
CLogS : -5.016 |
H Acceptors : 11 |
H Donors : 2 |
TotalSurfaceArea : 282.42 |
Relative PSA : 0.43131 |
PolarSurfaceArea : 161.78 |
Druglikeness : 0.51666 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.64286 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |