2,4-Dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxo-ethyl]-benzoic acid
PubChem CID: 11580115
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| Compound Synonyms | 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxo-ethyl]-benzoic acid |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNNHADLJQPXYGH-UHFFFAOYSA-N |
| Fcsp3 | 0.0666666666666666 |
| Logs | -2.796 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.393 |
| Compound Name | 2,4-Dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxo-ethyl]-benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 288.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.172088542857143 |
| Inchi | InChI=1S/C15H12O6/c16-10-3-1-8(2-4-10)12(18)6-9-5-11(17)7-13(19)14(9)15(20)21/h1-5,7,16-17,19H,6H2,(H,20,21) |
| Smiles | C1=CC(=CC=C1C(=O)CC2=C(C(=CC(=C2)O)O)C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tragopogon Porrifolius (Plant) Rel Props:Source_db:cmaup_ingredients