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

MolecularFormula : C24H22N4O5

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cnccc1)N(CCCn1cncc1)C1=O)/C1=O

InChI : InChI=1S/C24H22N4O5/c29-22(16-4-5-18-19(13-16)33-12-11-32-18)20-21(17-3-1-6-25-14-17)28(24(31)23(20)30)9-2-8-27-10-7-26-15-27/h1,3-7,10,13-15,21,29H,2,8-9,11-12H2/t21-/m0/s1

InChIK : AFVIDHPFQWTGFK-NRFANRHFSA-N

TotalMolweight : 446.462

Molweight : 446.462

MonoisotopicMass : 446.159021

CLogP : 1.0091

CLogS : -1.22

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 328.87

Relative PSA : 0.27835

PolarSurfaceArea : 106.78

Druglikeness : -4.9692

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.48485

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 9

Amides : 1

Aromatic Nitrogens : 3

BasicNitrogens : 1

StereoCon : racemate