(3S)-4-(2,3-dihydroxyphenyl)-3-methyl-4-oxobutanoic acid
PubChem CID: 92468469
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-4-(2,3-dihydroxyphenyl)-3-methyl-4-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C11H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SGNALGPYOOQHOT-LURJTMIESA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -1.399 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.735 |
| Compound Name | (3S)-4-(2,3-dihydroxyphenyl)-3-methyl-4-oxobutanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 224.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1508648 |
| Inchi | InChI=1S/C11H12O5/c1-6(5-9(13)14)10(15)7-3-2-4-8(12)11(7)16/h2-4,6,12,16H,5H2,1H3,(H,13,14)/t6-/m0/s1 |
| Smiles | C[C@@H](CC(=O)O)C(=O)C1=C(C(=CC=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients