MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
MolecularFormula : C20H14N2O6S |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccco1)N(C1=O)c2nccs2)/C1=O |
InChI : InChI=1S/C20H14N2O6S/c23-17(11-3-4-12-14(10-11)28-8-7-27-12)15-16(13-2-1-6-26-13)22(19(25)18(15)24)20-21-5-9-29-20/h1-6,9-10,16,23H,7-8H2/b17-15+/t16-/m0/s1 |
InChIK : DYSBFMBHNQCWFX-UYTDBDHRSA-N |
TotalMolweight : 410.405 |
Molweight : 410.405 |
MonoisotopicMass : 410.057258 |
CLogP : 2.2271 |
CLogS : -3.59 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 285.26 |
Relative PSA : 0.3792 |
PolarSurfaceArea : 130.34 |
Druglikeness : -6.8418 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.44828 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 6 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |