MolName : (E)-2-[2-(1,3-benzodioxol-5-yloxymethyl)morpholine-4-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile |
MolecularFormula : C22H20N2O6 |
Smiles : N#C/C(/C(N1CC(COc(cc2)cc3c2OCO3)OCC1)=O)=C\c(cc1)ccc1O |
InChI : InChI=1S/C22H20N2O6/c23-11-16(9-15-1-3-17(25)4-2-15)22(26)24-7-8-27-19(12-24)13-28-18-5-6-20-21(10-18)30-14-29-20/h1-6,9-10,19,25H,7-8,12-14H2/t19-/m1/s1 |
InChIK : FWMWEPWUXCPJPN-LJQANCHMSA-N |
TotalMolweight : 408.409 |
Molweight : 408.409 |
MonoisotopicMass : 408.132138 |
CLogP : 2.6242 |
CLogS : -3.711 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 308.14 |
Relative PSA : 0.27017 |
PolarSurfaceArea : 101.25 |
Druglikeness : 0.72716 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.6 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |