3-Hydroxymollugin
PubChem CID: 46187192
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| Compound Synonyms | 3-Hydroxymollugin, 154706-45-3, SCHEMBL16453579, AKOS040735708, FS-8492 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,6-dihydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCOTTYOKTYHERV-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.75 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.313 |
| Compound Name | 3-Hydroxymollugin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.117585636363636 |
| Inchi | InChI=1S/C17H16O5/c1-17(2)12(18)8-11-13(16(20)21-3)14(19)9-6-4-5-7-10(9)15(11)22-17/h4-8,18-19H,1-3H3 |
| Smiles | CC1(C(=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients