MolName : (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
MolecularFormula : C20H12N4O7S |
Smiles : [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c1cc([N+]([O-])=O)ccc1)N(C1=O)c2nccs2)\C1=O)=O |
InChI : InChI=1S/C20H12N4O7S/c25-17(11-4-6-13(7-5-11)23(28)29)15-16(12-2-1-3-14(10-12)24(30)31)22(19(27)18(15)26)20-21-8-9-32-20/h1-10,16,25H/t16-/m1/s1 |
InChIK : UQIOUXYIWUXGBH-MRXNPFEDSA-N |
TotalMolweight : 452.402 |
Molweight : 452.402 |
MonoisotopicMass : 452.042671 |
CLogP : 1.2164 |
CLogS : -4.646 |
H Acceptors : 11 |
H Donors : 1 |
TotalSurfaceArea : 308.89 |
Relative PSA : 0.43673 |
PolarSurfaceArea : 190.38 |
Druglikeness : -4.8719 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.4375 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 2 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |