MolName : (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
MolecularFormula : C19H15N2O6Br |
Smiles : [O-][N+](c1cccc(C(/C(/C2=O)=C(\c(cc3)ccc3Br)/O)N(CCO)C2=O)c1)=O |
InChI : InChI=1S/C19H15BrN2O6/c20-13-6-4-11(5-7-13)17(24)15-16(21(8-9-23)19(26)18(15)25)12-2-1-3-14(10-12)22(27)28/h1-7,10,16,23-24H,8-9H2/t16-/m1/s1 |
InChIK : MASJPGGXQHEUAN-MRXNPFEDSA-N |
TotalMolweight : 447.24 |
Molweight : 447.24 |
MonoisotopicMass : 446.011349 |
CLogP : 1.2223 |
CLogS : -3.235 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 283.26 |
Relative PSA : 0.30449 |
PolarSurfaceArea : 123.66 |
Druglikeness : -6.1734 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : aromatic nitro |
Shape Index : 0.46429 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |