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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