MolName : (E)-2-cyano-3-(3-nitrophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]prop-2-enamide |
MolecularFormula : C17H11N5O5 |
Smiles : N#C/C(/C(N/N=C\c1cccc([N+]([O-])=O)c1)=O)=C\c1cc([N+]([O-])=O)ccc1 |
InChI : InChI=1S/C17H11N5O5/c18-10-14(7-12-3-1-5-15(8-12)21(24)25)17(23)20-19-11-13-4-2-6-16(9-13)22(26)27/h1-9,11H,(H,20,23) |
InChIK : TWSJWRKHKIMBOZ-UHFFFAOYSA-N |
TotalMolweight : 365.304 |
Molweight : 365.304 |
MonoisotopicMass : 365.07602 |
CLogP : 1.5396 |
CLogS : -5.283 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 280.75 |
Relative PSA : 0.39327 |
PolarSurfaceArea : 156.89 |
Druglikeness : -4.1306 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.59259 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
AcidicOxygens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |