1-Hydroxy-3-methylxanthen-9-one
PubChem CID: 5491639
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| Compound Synonyms | 1-hydroxy-3-methylxanthen-9-one, Xanthen-9-one, 1-hydroxy-3-methyl-, 1,7-Hydroxy-3-methylxanthone, 39156-34-8, CHEMBL91383, DTXSID40192397, CHEBI:215645, 1-hydroxy-3-methyl-9h xanthen-9-one, 10.14272/UJJFBGPVOMLYGN-UHFFFAOYSA-N, doi:10.14272/UJJFBGPVOMLYGN-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-3-methylxanthen-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C14H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJJFBGPVOMLYGN-UHFFFAOYSA-N |
| Fcsp3 | 0.0714285714285714 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 1-Hydroxy-3-methylxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.063 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 226.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.416143964705882 |
| Inchi | InChI=1S/C14H10O3/c1-8-6-10(15)13-12(7-8)17-11-5-3-2-4-9(11)14(13)16/h2-7,15H,1H3 |
| Smiles | CC1=CC(=C2C(=C1)OC3=CC=CC=C3C2=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients