8-methoxy-9H-pyrido[3,4-b]indole-1,3,4-trione
PubChem CID: 5320565
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2229715 |
|---|---|
| Topological Polar Surface Area | 88.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methoxy-9H-pyrido[3,4-b]indole-1,3,4-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C12H8N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VELKHFGMMALQQU-UHFFFAOYSA-N |
| Fcsp3 | 0.0833333333333333 |
| Logs | -3.313 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.223 |
| Compound Name | 8-methoxy-9H-pyrido[3,4-b]indole-1,3,4-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.048 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3069771999999995 |
| Inchi | InChI=1S/C12H8N2O4/c1-18-6-4-2-3-5-7-9(13-8(5)6)11(16)14-12(17)10(7)15/h2-4,13H,1H3,(H,14,16,17) |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=O)C(=O)NC3=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all