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C19H15N2O6Br | Cheminformatics
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(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

Molecular Formula : C19H15N2O6Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.

MolName : (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

MolecularFormula : C19H15N2O6Br

Smiles : [O-][N+](c1cccc(C(/C(/C2=O)=C(\c(cc3)ccc3Br)/O)N(CCO)C2=O)c1)=O

InChI : InChI=1S/C19H15BrN2O6/c20-13-6-4-11(5-7-13)17(24)15-16(21(8-9-23)19(26)18(15)25)12-2-1-3-14(10-12)22(27)28/h1-7,10,16,23-24H,8-9H2/t16-/m1/s1

InChIK : MASJPGGXQHEUAN-MRXNPFEDSA-N

TotalMolweight : 447.24

Molweight : 447.24

MonoisotopicMass : 446.011349

CLogP : 1.2223

CLogS : -3.235

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 283.26

Relative PSA : 0.30449

PolarSurfaceArea : 123.66

Druglikeness : -6.1734

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : high

Nasty Functions : aromatic nitro

Shape Index : 0.46429

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon : racemate

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1 - (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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