Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

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

MolecularFormula : C25H20N2O5

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cnccc1)N(Cc1ccccc1)C1=O)/C1=O

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

InChIK : LGJUHQHNOKJJTP-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 : high

Tumorigenic : high

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 : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate