5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylbenzene-1,3-diol
PubChem CID: 101863377
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylbenzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWHLGKXFHYMCMK-ONEGZZNKSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.051 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.413 |
| Compound Name | 5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylbenzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.26906 |
| Inchi | InChI=1S/C16H16O4/c1-10-14(18)7-12(8-15(10)19)4-3-11-5-6-13(17)16(9-11)20-2/h3-9,17-19H,1-2H3/b4-3+ |
| Smiles | CC1=C(C=C(C=C1O)/C=C/C2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients