MolName : (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
MolecularFormula : C22H15N2O6Cl |
Smiles : [O-][N+](c1cccc([C@H](/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(Cc3ccco3)C2=O)c1)=O |
InChI : InChI=1S/C22H15ClN2O6/c23-15-8-6-13(7-9-15)20(26)18-19(14-3-1-4-16(11-14)25(29)30)24(22(28)21(18)27)12-17-5-2-10-31-17/h1-11,19,26H,12H2/t19-/m1/s1 |
InChIK : HIRPYIFEBJWQMK-LJQANCHMSA-N |
TotalMolweight : 438.822 |
Molweight : 438.822 |
MonoisotopicMass : 438.061865 |
CLogP : 2.2303 |
CLogS : -4.349 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 309.39 |
Relative PSA : 0.28204 |
PolarSurfaceArea : 116.57 |
Druglikeness : -4.5364 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.41935 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |