MolName : 4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid |
MolecularFormula : C21H17N2O7Cl |
Smiles : [O-][N+](c1cccc([C@H](/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(CCCC(O)=O)C2=O)c1)=O |
InChI : InChI=1S/C21H17ClN2O7/c22-14-8-6-12(7-9-14)19(27)17-18(13-3-1-4-15(11-13)24(30)31)23(21(29)20(17)28)10-2-5-16(25)26/h1,3-4,6-9,11,18,27H,2,5,10H2,(H,25,26)/t18-/m1/s1 |
InChIK : YHIXNVSHAAARMU-GOSISDBHSA-N |
TotalMolweight : 444.826 |
Molweight : 444.826 |
MonoisotopicMass : 444.07243 |
CLogP : 1.6623 |
CLogS : -3.659 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 311.56 |
Relative PSA : 0.31869 |
PolarSurfaceArea : 140.73 |
Druglikeness : -5.401 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.45161 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |