Pityriazole
PubChem CID: 10291090
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| Compound Synonyms | Pityriazole, 2-hydroxy-1-(1H-indol-3-yl)-9H-carbazole-3-carboxylic Acid, CHEMBL4060788, SCHEMBL24115447, CHEBI:202812 |
|---|---|
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-1-(1H-indol-3-yl)-9H-carbazole-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C21H14N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPORVYGDZIGCGB-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.268 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.946 |
| Compound Name | Pityriazole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.1 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.518548646153846 |
| Inchi | InChI=1S/C21H14N2O3/c24-20-14(21(25)26)9-13-11-5-2-4-8-17(11)23-19(13)18(20)15-10-22-16-7-3-1-6-12(15)16/h1-10,22-24H,(H,25,26) |
| Smiles | C1=CC=C2C(=C1)C3=CC(=C(C(=C3N2)C4=CNC5=CC=CC=C54)O)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Scouleri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Frangula Alnus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvia Clevelandii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients