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C21H17N2O7Cl | Cheminformatics

4-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid

Molecular Formula : C21H17N2O7Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

MolName : 4-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid

MolecularFormula : C21H17N2O7Cl

Smiles : [O-][N+](c1cccc([C@@H](/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(CCCC(O)=O)C2=O)c1)=O

InChI : InChI=1S/C21H17ClN2O7/c22-14-8-6-12(7-9-14)19(27)17-18(13-3-1-4-15(11-13)24(30)31)23(21(29)20(17)28)10-2-5-16(25)26/h1,3-4,6-9,11,18,27H,2,5,10H2,(H,25,26)/t18-/m0/s1

InChIK : YHIXNVSHAAARMU-SFHVURJKSA-N

TotalMolweight : 444.826

Molweight : 444.826

MonoisotopicMass : 444.07243

CLogP : 1.6623

CLogS : -3.659

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 311.56

Relative PSA : 0.31869

PolarSurfaceArea : 140.73

Druglikeness : -5.401

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.45161

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 2

StereoCon : this enantiomer

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