2-Propanone, 1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-
PubChem CID: 586459
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| Compound Synonyms | 4899-74-5, 1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-one, 2-Propanone, 1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-, 1-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-propanone, DTXSID60342993, SCHEMBL11115600, DTXCID50294073, EAA89974, AKOS028111538, EN300-312562, 1-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)acetone #, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-propanone, Z1513806392 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 193.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CSQGINGXEBQJPA-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -0.419 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.46 |
| Compound Name | 2-Propanone, 1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0024952571428567 |
| Inchi | InChI=1S/C10H12O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,11,13H,4,6H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)CC(=O)CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Saxatilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Latazi (Plant) Rel Props:Source_db:cmaup_ingredients