Acetylmollugin
PubChem CID: 10663875
Connections displayed (default: 10).
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| Compound Synonyms | acetylmollugin, CHEMBL512381 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C19H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CAJUOEHGLGBBGH-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Acetylmollugin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.238690933333333 |
| Inchi | InChI=1S/C19H18O5/c1-11(20)23-17-13-8-6-5-7-12(13)16-14(15(17)18(21)22-4)9-10-19(2,3)24-16/h5-10H,1-4H3 |
| Smiles | CC(=O)OC1=C(C2=C(C3=CC=CC=C31)OC(C=C2)(C)C)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients