Mls002694980
PubChem CID: 259799
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| Compound Synonyms | MLS002694980, 33242-74-9, DTXSID10293522, HMS3092E05, NSC90377, CHEMBL1700070, DTXCID80244662, NSC-90377, SMR001560893 |
|---|---|
| Topological Polar Surface Area | 38.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | VLEVIOBDMUPMGI-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | Mls002694980 |
| Description | 3,3'-dihydroxy-4,5-dimethoxybibenzyl is a member of the class of compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 3,3'-dihydroxy-4,5-dimethoxybibenzyl is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3,3'-dihydroxy-4,5-dimethoxybibenzyl can be found in black crowberry, which makes 3,3'-dihydroxy-4,5-dimethoxybibenzyl a potential biomarker for the consumption of this food product. |
| Exact Mass | 286.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.111 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-methylphenyl)-5-naphthalen-1-yl-1,3,4-oxadiazole |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C19H14N2O/c1-13-6-4-9-15(12-13)18-20-21-19(22-18)17-11-5-8-14-7-2-3-10-16(14)17/h2-12H,1H3 |
| Smiles | CC1=CC(=CC=C1)C2=NN=C(O2)C3=CC=CC4=CC=CC=C43 |
| Xlogp | 4.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H14N2O |
- 1. Outgoing r'ship
FOUND_INto/from Empetrum Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all