3-(113C)methylcyclohexan-1-one
PubChem CID: 11708054
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 96.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(113C)methylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C7H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJBOOUHRTQVGRU-OUBTZVSYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -6.324 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.526 |
| Compound Name | 3-(113C)methylcyclohexan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 113.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 113.092 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 113.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.404719000008 |
| Inchi | InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/i1+1 |
| Smiles | [13CH3]C1CCCC(=O)C1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients