Methyl 1-Oxo-2H-Isoquinoline-4-Carboxylate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1697952 | |
| PubChem: | 641184 | |
| IUPAC: | methyl 1-oxo-2H-isoquinoline-4-carboxylate | |
| Standard InChI: | InChI=1S/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13) | |
| Standard InChI Key: | HLIJPUALSQELGB-UHFFFAOYSA-N | |
| SMILES: | COC(=O)c1cnc(c2c1cccc2)O | |
Molecular propeties
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| AlogP: | 1.73 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 2 | |
| Molecular Weight: | 203.06 | |
| Topological polar surface area: | 55.4 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.091 | |
| Number of carbons: | 11 | |