3-(2-Hydroxyphenyl)-2-oxopropanoic acid
PubChem CID: 5318322
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| Compound Synonyms | 1201-77-0, Benzenepropanoic acid, 2-hydroxy-.alpha.-oxo, o-Hydroxyphenylpyruvic acid, 3-(2-hydroxyphenyl)-2-oxopropanoic acid, SCHEMBL58883, EN300-1867897 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-hydroxyphenyl)-2-oxopropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C9H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTBSWACRSMKRRB-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -0.48 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.387 |
| Compound Name | 3-(2-Hydroxyphenyl)-2-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 180.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5541746615384615 |
| Inchi | InChI=1S/C9H8O4/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) |
| Smiles | C1=CC=C(C(=C1)CC(=O)C(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients