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

MolecularFormula : C24H19N3O5

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\[C@H](c1ccncc1)N(Cc1cnccc1)C1=O)/C1=O

InChI : InChI=1S/C24H19N3O5/c28-22(17-3-4-18-19(12-17)32-11-10-31-18)20-21(16-5-8-25-9-6-16)27(24(30)23(20)29)14-15-2-1-7-26-13-15/h1-9,12-13,21,28H,10-11,14H2/t21-/m1/s1

InChIK : MWFJSXVJTHNREQ-OAQYLSRUSA-N

TotalMolweight : 429.431

Molweight : 429.431

MonoisotopicMass : 429.132472

CLogP : 1.3342

CLogS : -2.063

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 312.15

Relative PSA : 0.27125

PolarSurfaceArea : 101.85

Druglikeness : -6.5779

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.46875

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

StereoCon : this enantiomer