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

MolecularFormula : C25H20N2O5

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccncc1)N(Cc1ccccc1)C1=O)/C1=O

InChI : InChI=1S/C25H20N2O5/c28-23(18-6-7-19-20(14-18)32-13-12-31-19)21-22(17-8-10-26-11-9-17)27(25(30)24(21)29)15-16-4-2-1-3-5-16/h1-11,14,22,28H,12-13,15H2/t22-/m0/s1

InChIK : WFULHAXYDVPAPD-QFIPXVFZSA-N

TotalMolweight : 428.443

Molweight : 428.443

MonoisotopicMass : 428.137223

CLogP : 2.3351

CLogS : -2.858

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 313.39

Relative PSA : 0.23517

PolarSurfaceArea : 88.96

Druglikeness : -6.5779

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.46875

Fragments : 1

Non HAtoms : 32

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

Aromatic Nitrogens : 1

StereoCon : racemate