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

MolecularFormula : C26H21NO6

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(Cc1ccccc1)C1=O)/C1=O

InChI : InChI=1S/C26H21NO6/c28-19-8-4-7-17(13-19)23-22(24(29)18-9-10-20-21(14-18)33-12-11-32-20)25(30)26(31)27(23)15-16-5-2-1-3-6-16/h1-10,13-14,23,28-29H,11-12,15H2/t23-/m0/s1

InChIK : ZIFWHNJDEUOIMJ-QHCPKHFHSA-N

TotalMolweight : 443.454

Molweight : 443.454

MonoisotopicMass : 443.136889

CLogP : 2.9903

CLogS : -3.357

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 320.98

Relative PSA : 0.23625

PolarSurfaceArea : 96.3

Druglikeness : -6.5779

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 : 8

Symmetricatoms : 2

Amides : 1

StereoCon : racemate