Mollugin methyl ether
PubChem CID: 10780402
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| Compound Synonyms | mollugin methyl ether, CHEMBL459116 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNVZCKPOXBYJKA-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -5.139 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.208 |
| Compound Name | Mollugin methyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.297659236363637 |
| Inchi | InChI=1S/C18H18O4/c1-18(2)10-9-13-14(17(19)21-4)16(20-3)12-8-6-5-7-11(12)15(13)22-18/h5-10H,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)OC)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