MolName : (2E)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one |
MolecularFormula : C28H27NO3 |
Smiles : O=C(C1CCN2CC1)/C2=C\c(cc1)cc(OCc2ccccc2)c1OCc1ccccc1 |
InChI : InChI=1S/C28H27NO3/c30-28-24-13-15-29(16-14-24)25(28)17-23-11-12-26(31-19-21-7-3-1-4-8-21)27(18-23)32-20-22-9-5-2-6-10-22/h1-12,17-18,24H,13-16,19-20H2 |
InChIK : RKAOPLBUCFQQNR-UHFFFAOYSA-N |
TotalMolweight : 425.526 |
Molweight : 425.526 |
MonoisotopicMass : 425.199094 |
CLogP : 5.1015 |
CLogS : -5.351 |
H Acceptors : 4 |
TotalSurfaceArea : 333.6 |
Relative PSA : 0.10968 |
PolarSurfaceArea : 38.77 |
Druglikeness : 5.3445 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46875 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 6 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 10 |
Symmetricatoms : 6 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |