MolName : 4-[3-[(Z)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
MolecularFormula : C22H22N2O4 |
Smiles : O=C(/C=C\c1cccc(N(C(C2C3C4C=CC2C4)=O)C3=O)c1)N1CCOCC1 |
InChI : InChI=1S/C22H22N2O4/c25-18(23-8-10-28-11-9-23)7-4-14-2-1-3-17(12-14)24-21(26)19-15-5-6-16(13-15)20(19)22(24)27/h1-7,12,15-16,19-20H,8-11,13H2 |
InChIK : GXNVKMBLTGVBOU-UHFFFAOYSA-N |
TotalMolweight : 378.427 |
Molweight : 378.427 |
MonoisotopicMass : 378.157958 |
CLogP : 1.5791 |
CLogS : -3.236 |
H Acceptors : 6 |
TotalSurfaceArea : 274.91 |
Relative PSA : 0.2045 |
PolarSurfaceArea : 66.92 |
Druglikeness : 2.5226 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.53571 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 4 |
Rotatable Bond : 3 |
Rings Closures : 5 |
Small Rings : 6 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 7 |
Amides : 2 |
StereoCon : unknown chirality |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |