(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
PubChem CID: 25202033
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| Compound Synonyms | (S)-3,4-dihydroxyphenyllactate, (S)-3,4-dihydroxyphenyllactic acid, (2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C9H9O5- |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAFLSMZLRSPALU-QMMMGPOBSA-M |
| Fcsp3 | 0.2222222222222222 |
| Logs | -0.374 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.557 |
| Compound Name | (2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 197.045 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 197.045 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 197.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.055572057142857 |
| Inchi | InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1/t8-/m0/s1 |
| Smiles | C1=CC(=C(C=C1C[C@@H](C(=O)[O-])O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients