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

MolecularFormula : C26H20NO5Cl

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1Cl)N(Cc1ccccc1)C1=O)/C1=O

InChI : InChI=1S/C26H20ClNO5/c27-19-9-6-17(7-10-19)23-22(24(29)18-8-11-20-21(14-18)33-13-12-32-20)25(30)26(31)28(23)15-16-4-2-1-3-5-16/h1-11,14,23,29H,12-13,15H2/t23-/m1/s1

InChIK : AQEJAQVUVIPGKR-HSZRJFAPSA-N

TotalMolweight : 461.9

Molweight : 461.9

MonoisotopicMass : 461.103001

CLogP : 3.942

CLogS : -4.389

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 330.05

Relative PSA : 0.19006

PolarSurfaceArea : 76.07

Druglikeness : -6.5279

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 : 4

Amides : 1

StereoCon : racemate