MolName : (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
MolecularFormula : C24H19N3O5 |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\[C@@H](c1cnccc1)N(Cc1cnccc1)C1=O)/C1=O |
InChI : InChI=1S/C24H19N3O5/c28-22(16-5-6-18-19(11-16)32-10-9-31-18)20-21(17-4-2-8-26-13-17)27(24(30)23(20)29)14-15-3-1-7-25-12-15/h1-8,11-13,21,28H,9-10,14H2/t21-/m0/s1 |
InChIK : RWLZOTUIGRWEKO-NRFANRHFSA-N |
TotalMolweight : 429.431 |
Molweight : 429.431 |
MonoisotopicMass : 429.132472 |
CLogP : 1.3342 |
CLogS : -2.063 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 312.15 |
Relative PSA : 0.27125 |
PolarSurfaceArea : 101.85 |
Druglikeness : -6.5779 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46875 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 7 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : this enantiomer |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |