megistoquinone II
PubChem CID: 11779017
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| Compound Synonyms | Megistoquinone II, 4,7-dimethoxy-3-[(E)-2-methoxyethenyl]-1H-quinoline-2,5,8-trione, 4,7-dimethoxy-3-((E)-2-methoxyethenyl)-1H-quinoline-2,5,8-trione, 449732-11-0 |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dimethoxy-3-[(E)-2-methoxyethenyl]-1H-quinoline-2,5,8-trione |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C14H13NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWQXMNNYQLKWEN-SNAWJCMRSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -2.698 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.806 |
| Compound Name | megistoquinone II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 291.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.074 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 291.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.374434371428572 |
| Inchi | InChI=1S/C14H13NO6/c1-19-5-4-7-13(21-3)10-8(16)6-9(20-2)12(17)11(10)15-14(7)18/h4-6H,1-3H3,(H,15,18)/b5-4+ |
| Smiles | CO/C=C/C1=C(C2=C(C(=O)C(=CC2=O)OC)NC1=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Mannii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Source_db:cmaup_ingredients