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MolName : (4E)-1-(5-bromopyridin-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

MolecularFormula : C22H13N3O5BrCl

Smiles : [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c(cc3)ccc3Cl)\O)N2c(cc2)ncc2Br)c1)=O

InChI : InChI=1S/C22H13BrClN3O5/c23-14-6-9-17(25-11-14)26-19(13-2-1-3-16(10-13)27(31)32)18(21(29)22(26)30)20(28)12-4-7-15(24)8-5-12/h1-11,19,28H/t19-/m1/s1

InChIK : PFKLJEKUFRRYAV-LJQANCHMSA-N

TotalMolweight : 514.718

Molweight : 514.718

MonoisotopicMass : 512.97271

CLogP : 3.1944

CLogS : -5.753

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 323.33

Relative PSA : 0.26017

PolarSurfaceArea : 116.32

Druglikeness : -7.4233

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.4375

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 3

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon : racemate