(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)(113C)prop-2-enal
PubChem CID: 10987510
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 213.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)(113C)prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C11H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDICDSOGTRCHMG-LKVLSFTLSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.296 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.34 |
| Compound Name | (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)(113C)prop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 209.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 209.077 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 209.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0510732000079996 |
| Inchi | InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+/i5+1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/[13CH]=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Saccharinum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sinapis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients