5-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
PubChem CID: 162929548
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C14H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGSOFAHOBAQOMR-KGLIPLIRSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -2.431 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.013 |
| Compound Name | 5-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 262.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.270886621052631 |
| Inchi | InChI=1S/C14H14O5/c15-10-3-1-8(2-4-10)13(18)14(19)9-5-11(16)7-12(17)6-9/h1-7,13-19H/t13-,14+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]([C@H](C2=CC(=CC(=C2)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients