3-O-methyl droserone
PubChem CID: 12322315
Connections displayed (default: 10).
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| Compound Synonyms | 3-O-methyl droserone, CHEMBL1094241 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-methoxy-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C12H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIQMWNKYSYJIQG-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.092 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.399 |
| Compound Name | 3-O-methyl droserone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 218.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8785895999999997 |
| Inchi | InChI=1S/C12H10O4/c1-6-10(14)7-4-3-5-8(13)9(7)11(15)12(6)16-2/h3-5,13H,1-2H3 |
| Smiles | CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sedum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all