Benzocamphorin B
PubChem CID: 53322607
Connections displayed (default: 10).
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| Compound Synonyms | Benzocamphorin B, CHEMBL1644787, 4,5-dimethoxy-6-methyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole, SCHEMBL15499633, CHEBI:199281, BDBM50334067 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P29477 |
| Iupac Name | 4,5-dimethoxy-6-methyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJOWAFWCUHHNHF-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.257 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.718 |
| Compound Name | Benzocamphorin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.974676010526315 |
| Inchi | InChI=1S/C15H16O4/c1-9(2)6-7-11-10(3)12(16-4)14(17-5)15-13(11)18-8-19-15/h1,8H2,2-5H3 |
| Smiles | CC1=C(C2=C(C(=C1OC)OC)OCO2)C#CC(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
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