7,8-Dimethoxy-6-phenylphenalen-1-one
PubChem CID: 85730248
Connections displayed (default: 10).
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8-dimethoxy-6-phenylphenalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKZPJNJRYRLITF-UHFFFAOYSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -6.404 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.726 |
| Compound Name | 7,8-Dimethoxy-6-phenylphenalen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.089240533333333 |
| Inchi | InChI=1S/C21H16O3/c1-23-18-12-16-17(22)11-9-14-8-10-15(13-6-4-3-5-7-13)20(19(14)16)21(18)24-2/h3-12H,1-2H3 |
| Smiles | COC1=C(C2=C(C=CC3=C2C(=C1)C(=O)C=C3)C4=CC=CC=C4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andrographis Viscosula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anthocercis Albicans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chenopodium Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Diospyros Canaliculata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lindera Obtusiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tiliacora Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Laxum (Plant) Rel Props:Source_db:cmaup_ingredients