(1R,2S)-1-hydroxy(313C)propane-1,2,3-tricarboxylic acid
PubChem CID: 10375400
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 3.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2S)-1-hydroxy(313C)propane-1,2,3-tricarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C6H8O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODBLHEXUDAPZAU-FBYQHPRSSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.268 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.913 |
| Compound Name | (1R,2S)-1-hydroxy(313C)propane-1,2,3-tricarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 195.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 195.037 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 195.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.41437959997600043 |
| Inchi | InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1/i1+1,3+1,6+1 |
| Smiles | [13CH2]([C@@H]([C@H]([13C](=O)O)O)C(=O)O)[13C](=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients