MolName : (2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol |
MolecularFormula : C15H16N2O5 |
Smiles : [O-][N+](c1c(/C=C2\N(CC3)CCC3C2O)cc2OCOc2c1)=O |
InChI : InChI=1S/C15H16N2O5/c18-15-9-1-3-16(4-2-9)12(15)5-10-6-13-14(22-8-21-13)7-11(10)17(19)20/h5-7,9,15,18H,1-4,8H2/t15-/m0/s1 |
InChIK : LKFUYMGWPXKBAO-HNNXBMFYSA-N |
TotalMolweight : 304.301 |
Molweight : 304.301 |
MonoisotopicMass : 304.105923 |
CLogP : 0.5249 |
CLogS : -3.789 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 211.59 |
Relative PSA : 0.31698 |
PolarSurfaceArea : 87.75 |
Druglikeness : -0.11 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.45455 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 5 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |