Penipanoid A
Representations & DB's id
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| ChEBI: | CHEBI:68109 | |
|---|---|---|
| ChEMBL: | CHEMBL1801926 | |
| PubChem: | 53262703 | |
| IUPAC: | 2-[5-[(4-hydroxyphenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid | |
| Standard InChI: | InChI=1S/C16H13N3O3/c20-12-7-5-11(6-8-12)9-15-17-10-18-19(15)14-4-2-1-3-13(14)16(21)22/h1-8,10,20H,9H2,(H,21,22) | |
| Standard InChI Key: | OLKCKDFOTMJWNW-UHFFFAOYSA-N | |
| SMILES: | Oc1ccc(cc1)Cc1ncnn1c1ccccc1C(=O)O | |
Molecular propeties
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| AlogP: | 2.26 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 3 | |
| Molecular Weight: | 295.1 | |
| Topological polar surface area: | 88.2 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.062 | |
| Number of carbons: | 16 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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