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MolName : 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid

MolecularFormula : C21H17N3O9

Smiles : [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c1cccc([N+]([O-])=O)c1)N(CCCC(O)=O)C1=O)\C1=O)=O

InChI : InChI=1S/C21H17N3O9/c25-16(26)5-2-10-22-18(13-3-1-4-15(11-13)24(32)33)17(20(28)21(22)29)19(27)12-6-8-14(9-7-12)23(30)31/h1,3-4,6-9,11,18,27H,2,5,10H2,(H,25,26)/t18-/m1/s1

InChIK : QLRIWIGLCAZKTN-GOSISDBHSA-N

TotalMolweight : 455.378

Molweight : 455.378

MonoisotopicMass : 455.096482

CLogP : 0.1347

CLogS : -3.383

H Acceptors : 12

H Donors : 2

TotalSurfaceArea : 319.81

Relative PSA : 0.40558

PolarSurfaceArea : 186.55

Druglikeness : -5.4642

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.45455

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 1

Rotatable Bond : 8

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 3

StereoCon : racemate