Basic information
- Standard SMILES
CCCCOC(=O)c1nc(Cl)c2ccccc2c1O- InChIKey
MAIUXIUNGGYNND-UHFFFAOYSA-N- Molecular formula
- C14H14ClNO3
- Average molar mass
- 279.72 g/mol
- Monoisotopic mass
- 279.066221
Names & identifiers
- Preferred name
- 1-Chloro-4-hydroxy-isoquinoline-3-carboxylic acid butyl ester
- IUPAC
- butyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate
Names & synonyms
SCHEMBL521966MAIUXIUNGGYNND-UHFFFAOYSA-N1 -chloro-4-hydroxy-isoquinoline-3-carboxylic acid butyl ester1-Chloro-4-hydroxy-isoquinoline-3-carboxylic acid butyl ester
Database identifiers
- PubChem CID
- 86014502
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 59.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 313
Related reactions
151 records
Compound notes
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