MolName : (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione |
MolecularFormula : C26H20NO5F |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1F)N(Cc1ccccc1)C1=O)/C1=O |
InChI : InChI=1S/C26H20FNO5/c27-19-9-6-17(7-10-19)23-22(24(29)18-8-11-20-21(14-18)33-13-12-32-20)25(30)26(31)28(23)15-16-4-2-1-3-5-16/h1-11,14,23,29H,12-13,15H2/t23-/m1/s1 |
InChIK : INCXTEPWHSPUDU-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 : 4 |
Amides : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |