Dielsiquinone
PubChem CID: 10445779
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| Compound Synonyms | Dielsiquinone, 3-methoxy-4-methyl-1H-benzo[g]quinoline-2,5,10-trione, 3-methoxy-4-methyl-1H-benzo(g)quinoline-2,5,10-trione, CHEMBL479282, 104696-15-3 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-methoxy-4-methyl-1H-benzo[g]quinoline-2,5,10-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H11NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZTABGJRYQJTCL-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.866 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.998 |
| Compound Name | Dielsiquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 269.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 269.069 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 269.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4308872 |
| Inchi | InChI=1S/C15H11NO4/c1-7-10-11(16-15(19)14(7)20-2)13(18)9-6-4-3-5-8(9)12(10)17/h3-6H,1-2H3,(H,16,19) |
| Smiles | CC1=C(C(=O)NC2=C1C(=O)C3=CC=CC=C3C2=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all