(E)-3-(4-hydroxy-3-methoxyphenyl)(113C)prop-2-enal
PubChem CID: 10866923
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 189.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxy-3-methoxyphenyl)(113C)prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C10H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKZBBWMURDFHNE-GPIBYUKOSA-N |
| Fcsp3 | 0.1 |
| Logs | -1.919 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.48 |
| Compound Name | (E)-3-(4-hydroxy-3-methoxyphenyl)(113C)prop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 179.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.066 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 179.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0457504615464615 |
| Inchi | InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+/i6+1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/[13CH]=O)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 Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juglans Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Taraxacum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients