2-[1-Hydroxy-9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol
PubChem CID: 44576024
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| Compound Synonyms | CHEMBL491994 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[1-hydroxy-9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPECRGHPSAVCMJ-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.482 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.722 |
| Compound Name | 2-[1-Hydroxy-9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.406696199999999 |
| Inchi | InChI=1S/C21H28O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,18,22-25H,1-6,8-9H2 |
| Smiles | C1=CC(=C(C(=C1)O)C(CCCCCCCCC2=CC=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all