Acoramol
PubChem CID: 70682800
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| Compound Synonyms | Acoramol, (Z)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-ol, CHEMBL2088630, CHEBI:228335 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C12H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXWGYXAWALNJBI-PLNGDYQASA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.995 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.603 |
| Compound Name | Acoramol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 224.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2740871999999994 |
| Inchi | InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3/b5-4- |
| Smiles | COC1=CC(=C(C=C1/C=C\CO)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all