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MolName : (4E)-1-benzyl-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

MolecularFormula : C26H20NO5Br

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Br)c1)N(Cc1ccccc1)C1=O)/C1=O

InChI : InChI=1S/C26H20BrNO5/c27-19-8-4-7-17(13-19)23-22(24(29)18-9-10-20-21(14-18)33-12-11-32-20)25(30)26(31)28(23)15-16-5-2-1-3-6-16/h1-10,13-14,23,29H,11-12,15H2/t23-/m1/s1

InChIK : ZEUWZLJTQRGIPD-HSZRJFAPSA-N

TotalMolweight : 506.351

Molweight : 506.351

MonoisotopicMass : 505.052485

CLogP : 4.0612

CLogS : -4.487

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 333.26

Relative PSA : 0.18823

PolarSurfaceArea : 76.07

Druglikeness : -8.3679

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.45455

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

StereoCon : racemate