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

MolecularFormula : C24H19NO5S

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccs1)N(Cc1ccccc1)C1=O)/C1=O

InChI : InChI=1S/C24H19NO5S/c26-22(16-8-9-17-18(13-16)30-11-10-29-17)20-21(19-7-4-12-31-19)25(24(28)23(20)27)14-15-5-2-1-3-6-15/h1-9,12-13,21,26H,10-11,14H2/t21-/m0/s1

InChIK : IZRDHMCUVYXHNO-NRFANRHFSA-N

TotalMolweight : 433.483

Molweight : 433.483

MonoisotopicMass : 433.098394

CLogP : 3.2026

CLogS : -3.663

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 310.57

Relative PSA : 0.26754

PolarSurfaceArea : 104.31

Druglikeness : -5.0256

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.48387

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

StereoCon : racemate