6,7,8-Trihydroxy-3-methyl-1H-isochromen-1-one
PubChem CID: 45093102
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| Compound Synonyms | 33624-51-0, 6,7,8-Trihydroxy-3-methyl-1H-isochromen-1-one, SCHEMBL16431371, 6,7,8-trihydroxy-3-methyl-isocoumarin |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7,8-trihydroxy-3-methylisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C10H8O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBJMEOFSLTXPKH-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Logs | -1.918 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.215 |
| Compound Name | 6,7,8-Trihydroxy-3-methyl-1H-isochromen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 208.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.008281133333333 |
| Inchi | InChI=1S/C10H8O5/c1-4-2-5-3-6(11)8(12)9(13)7(5)10(14)15-4/h2-3,11-13H,1H3 |
| Smiles | CC1=CC2=CC(=C(C(=C2C(=O)O1)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senna Didymobotrya (Plant) Rel Props:Source_db:cmaup_ingredients