2-(111C)methylbutanoic acid
PubChem CID: 450639
Connections displayed (default: 10).
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| Compound Synonyms | MOLI001167 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 68.5 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(111C)methylbutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C5H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLAMNBDJUVNPJU-JVVVGQRLSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.35 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.241 |
| Compound Name | 2-(111C)methylbutanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 101.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 101.08 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 101.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.07842728832 |
| Inchi | InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/i2-1 |
| Smiles | CCC([11CH3])C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients