MolName : (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione |
MolecularFormula : C25H20N2O5 |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccncc1)N(Cc1ccccc1)C1=O)/C1=O |
InChI : InChI=1S/C25H20N2O5/c28-23(18-6-7-19-20(14-18)32-13-12-31-19)21-22(17-8-10-26-11-9-17)27(25(30)24(21)29)15-16-4-2-1-3-5-16/h1-11,14,22,28H,12-13,15H2/t22-/m0/s1 |
InChIK : WFULHAXYDVPAPD-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 : none |
Tumorigenic : none |
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 : 4 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |