MolName : (E)-1-(5-nitrofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one |
MolecularFormula : C13H8N2O6 |
Smiles : [O-][N+](c1ccc(C(/C=C/c2cccc([N+]([O-])=O)c2)=O)o1)=O |
InChI : InChI=1S/C13H8N2O6/c16-11(12-6-7-13(21-12)15(19)20)5-4-9-2-1-3-10(8-9)14(17)18/h1-8H |
InChIK : LBAWXTJNRZSULI-UHFFFAOYSA-N |
TotalMolweight : 288.215 |
Molweight : 288.215 |
MonoisotopicMass : 288.038238 |
CLogP : 1.0007 |
CLogS : -4.967 |
H Acceptors : 8 |
TotalSurfaceArea : 214.3 |
Relative PSA : 0.41059 |
PolarSurfaceArea : 121.85 |
Druglikeness : -2.0536 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.61905 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 2 |
AcidicOxygens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |