Xanthommatin(1-)
PubChem CID: 46931092
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| Compound Synonyms | xanthommatin(1-), xanthommatin anion, CHEBI:57808, Q27124961, 11-(3-azaniumyl-3-carboxylatopropanoyl)-1-hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 193.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-(3-azaniumyl-3-carboxylatopropanoyl)-1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C20H12N3O8- |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLAHWTNCEYYDRR-UHFFFAOYSA-M |
| Fcsp3 | 0.1 |
| Logs | -4.206 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.853 |
| Compound Name | Xanthommatin(1-) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.062 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 422.062 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 422.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 |
| Smiles | C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)[O-])C(=O)CC(C(=O)[O-])[NH3+] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients