1-(3,6-Dihydroxy-2-methoxy-4-methylphenyl)ethanone
PubChem CID: 86251457
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL15268314 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,6-dihydroxy-2-methoxy-4-methylphenyl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTSHCKFPQXOAPJ-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.995 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.199 |
| Compound Name | 1-(3,6-Dihydroxy-2-methoxy-4-methylphenyl)ethanone |
| 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 | -2.066895257142857 |
| Inchi | InChI=1S/C10H12O4/c1-5-4-7(12)8(6(2)11)10(14-3)9(5)13/h4,12-13H,1-3H3 |
| Smiles | CC1=CC(=C(C(=C1O)OC)C(=O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dracaena Concinna (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Amethystoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neolitsea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Kuroiwae (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients