MolName : (1'R,2'S,3'R,5'S,6'R,8'R,9'R,10'R)-1'-bromospiro[1,3-dioxolane-2,7'-pentacyclo[6.3.0.02,6.03,10.05,9]undecane] |
MolecularFormula : C13H15O2Br |
Smiles : Br[C@](C1)([C@@H]2[C@H]3[C@@H]4[C@H]5[C@H]1[C@H]2C4)[C@H]5C31OCCO1 |
InChI : InChI=1S/C13H15BrO2/c14-12-4-7-5-3-6-8(7)11(12)13(10(6)9(5)12)15-1-2-16-13/h5-11H,1-4H2/t5-,6-,7+,8+,9-,10+,11-,12+/m0/s1 |
InChIK : NLSPDGFHTAWCDB-YCRLDJBISA-N |
TotalMolweight : 283.164 |
Molweight : 283.164 |
MonoisotopicMass : 282.025541 |
CLogP : 1.8655 |
CLogS : -3.141 |
H Acceptors : 2 |
TotalSurfaceArea : 134.49 |
Relative PSA : 0.14871 |
PolarSurfaceArea : 18.46 |
Druglikeness : -13.073 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : sec./tert. alkyl-bromide/iodide |
Shape Index : 0.375 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 8 |
Rings Closures : 6 |
Small Rings : 13 |
Sp3Atoms : 15 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |