Methyl 3,6-dihydroxy-2-[2-(2-hydroxyphenyl)ethynyl]benzoate
PubChem CID: 90887469
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,6-dihydroxy-2-[2-(2-hydroxyphenyl)ethynyl]benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJBSCVZENPBFIM-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.583 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.202 |
| Compound Name | Methyl 3,6-dihydroxy-2-[2-(2-hydroxyphenyl)ethynyl]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.959712542857143 |
| Inchi | InChI=1S/C16H12O5/c1-21-16(20)15-11(13(18)8-9-14(15)19)7-6-10-4-2-3-5-12(10)17/h2-5,8-9,17-19H,1H3 |
| Smiles | COC(=O)C1=C(C=CC(=C1C#CC2=CC=CC=C2O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sparganium Stoloniferum (Plant) Rel Props:Source_db:cmaup_ingredients