2-[2-(3,4-Dihydroxybenzoyl)oxy-4,6-dihydroxyphenyl]acetic acid
PubChem CID: 44583925
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| Compound Synonyms | Compound NP-001096, CHEMBL521876, SCHEMBL1771466, AKOS040740088 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[2-(3,4-dihydroxybenzoyl)oxy-4,6-dihydroxyphenyl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H12O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTJJRAWFHJBAMT-UHFFFAOYSA-N |
| Fcsp3 | 0.0666666666666666 |
| Logs | -2.67 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.228 |
| Compound Name | 2-[2-(3,4-Dihydroxybenzoyl)oxy-4,6-dihydroxyphenyl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 320.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7447555565217394 |
| Inchi | InChI=1S/C15H12O8/c16-8-4-11(18)9(6-14(20)21)13(5-8)23-15(22)7-1-2-10(17)12(19)3-7/h1-5,16-19H,6H2,(H,20,21) |
| Smiles | C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2CC(=O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all