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-(2-fluorophenyl)pyrrolidine-2,3-dione

MolecularFormula : C26H20NO5F

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cccc1)c1F)N(Cc1ccccc1)C1=O)/C1=O

InChI : InChI=1S/C26H20FNO5/c27-19-9-5-4-8-18(19)23-22(24(29)17-10-11-20-21(14-17)33-13-12-32-20)25(30)26(31)28(23)15-16-6-2-1-3-7-16/h1-11,14,23,29H,12-13,15H2/t23-/m1/s1

InChIK : NNCQGBPOCBRKJZ-HSZRJFAPSA-N

TotalMolweight : 445.445

Molweight : 445.445

MonoisotopicMass : 445.132552

CLogP : 3.4368

CLogS : -3.967

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 320.98

Relative PSA : 0.19543

PolarSurfaceArea : 76.07

Druglikeness : -7.9179

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.45455

Fragments : 1

Non HAtoms : 33

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

StereoCon : racemate