(7S)-6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol
PubChem CID: 6708684
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| Compound Synonyms | Scopoline, Spectrum_001191, SpecPlus_000451, Spectrum2_000682, Spectrum3_001346, Spectrum4_001875, Spectrum5_000470, BSPBio_003131, KBioGR_002373, KBioSS_001671, SPECTRUM310038, DivK1c_006547, SPBio_000803, CHEBI:91957, KBio1_001491, KBio2_001671, KBio2_004239, KBio2_006807, KBio3_002351, LSM-1903, CCG-38572, SDCCGMLS-0066641.P001, NCGC00178249-01, BRD-A92161634-001-01-8, Q27163753 |
|---|---|
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7S)-6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C8H13NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEGPURSNXMUDAE-LTHVNZCTSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.185 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.097 |
| Compound Name | (7S)-6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 155.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 155.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 155.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6762213999999998 |
| Inchi | InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4?,5?,6-,7?,8?/m0/s1 |
| Smiles | CN1[C@H]2CC3CC1C(C2O3)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients