Basic information
- CAS
581813-23-2- Standard SMILES
CCC(C(=O)O)c1cccc2cnccc12- InChIKey
YDNSLUQWXGQXTH-UHFFFAOYSA-N- Molecular formula
- C13H13NO2
- Average molar mass
- 215.25 g/mol
- Monoisotopic mass
- 215.09462866
Names & identifiers
- Preferred name
- 2-(Isoquinolin-5-yl)butanoic acid
- IUPAC
- 2-isoquinolin-5-ylbutanoic acid
Names & synonyms
2-(Isoquinolin-5-yl)butanoic acid581813-23-2SCHEMBL40242732-(5-isoquinolinyl)butanoic acidYDNSLUQWXGQXTH-UHFFFAOYSA-NDTXSID001299470AKOS012108111I+/--Ethyl-5-isoquinolineacetic acidDB-087474CS-0295779EN300-1138716
Database identifiers
- CAS
581813-23-2- PubChem CID
- 22337682
- DTXSID
DTXSID001299470
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 254
Related reactions
20 records
Compound notes
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