Betanidin quinone
PubChem CID: 126456435
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| Compound Synonyms | betanidin o-quinone, betanidin quinone, CHEBI:133394, (2S)-4-{2-[(2S)-2-carboxy-5,6-dioxo-2,3,5,6-tetrahydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid, (2S)-4-(2-((2S)-2-carboxy-5,6-dioxo-2,3,5,6-tetrahydro-1H-indol-1-yl)ethenyl)-2,3-dihydropyridine-2,6-dicarboxylic acid |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-4-[2-[(2S)-2-carboxy-5,6-dioxo-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Is Pains | True |
| Molecular Formula | C18H14N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAVPHGICHZOYMQ-AAEUAGOBSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Betanidin quinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.075 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 386.075 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 386.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2562592000000006 |
| Inchi | InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13-/m0/s1 |
| Smiles | C1[C@H](N=C(C=C1C=CN2[C@@H](CC3=CC(=O)C(=O)C=C32)C(=O)O)C(=O)O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
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