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

MolecularFormula : C26H22N2O5

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cnccc1)N(CCc1ccccc1)C1=O)/C1=O

InChI : InChI=1S/C26H22N2O5/c29-24(18-8-9-20-21(15-18)33-14-13-32-20)22-23(19-7-4-11-27-16-19)28(26(31)25(22)30)12-10-17-5-2-1-3-6-17/h1-9,11,15-16,23,29H,10,12-14H2/t23-/m0/s1

InChIK : PVHDCQBCEAZJHH-QHCPKHFHSA-N

TotalMolweight : 442.47

Molweight : 442.47

MonoisotopicMass : 442.152873

CLogP : 2.7652

CLogS : -2.97

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 327.15

Relative PSA : 0.22528

PolarSurfaceArea : 88.96

Druglikeness : -6.3867

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.48485

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate