5-(Hydroxymethyl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
PubChem CID: 122187387
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| Compound Synonyms | CHEMBL3609154 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(hydroxymethyl)-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C12H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXIKYZYFULJPPP-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.367 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.019 |
| Compound Name | 5-(Hydroxymethyl)-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 208.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6466933999999998 |
| Inchi | InChI=1S/C12H16O3/c1-8(2)3-4-10-11(14)5-9(7-13)6-12(10)15/h3,5-6,13-15H,4,7H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=C(C=C1O)CO)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Glandulifera (Plant) Rel Props:Source_db:cmaup_ingredients