MolName : N-[(Z)-[(Z)-3-(3-nitrophenyl)prop-2-enylidene]amino]pyridine-4-carboxamide |
MolecularFormula : C15H12N4O3 |
Smiles : [O-][N+](c1cc(/C=C\C=N/NC(c2ccncc2)=O)ccc1)=O |
InChI : InChI=1S/C15H12N4O3/c20-15(13-6-9-16-10-7-13)18-17-8-2-4-12-3-1-5-14(11-12)19(21)22/h1-11H,(H,18,20) |
InChIK : ALVBNBDHRRMTDX-UHFFFAOYSA-N |
TotalMolweight : 296.285 |
Molweight : 296.285 |
MonoisotopicMass : 296.090941 |
CLogP : 1.2974 |
CLogS : -3.678 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 235.92 |
Relative PSA : 0.32808 |
PolarSurfaceArea : 100.17 |
Druglikeness : -0.71953 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.68182 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |