MolName : (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
MolecularFormula : C21H19N2O7Cl |
Smiles : [O-][N+](c1cccc(C(/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(CCOCCO)C2=O)c1)=O |
InChI : InChI=1S/C21H19ClN2O7/c22-15-6-4-13(5-7-15)19(26)17-18(14-2-1-3-16(12-14)24(29)30)23(21(28)20(17)27)8-10-31-11-9-25/h1-7,12,18,25-26H,8-11H2/t18-/m1/s1 |
InChIK : HTUIKHMPSNUUPD-GOSISDBHSA-N |
TotalMolweight : 446.842 |
Molweight : 446.842 |
MonoisotopicMass : 446.08808 |
CLogP : 1.0106 |
CLogS : -3.058 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 317.57 |
Relative PSA : 0.30308 |
PolarSurfaceArea : 132.89 |
Druglikeness : -7.579 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : aromatic nitro |
Shape Index : 0.48387 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |