2-(1H-Benzotriazol-1-yl)hexanoic acid
Basic information
- CAS
115054-73-4- Standard SMILES
CCCCC(C(=O)O)n1nnc2ccccc21- InChIKey
FLVBTLGTMRYQTI-UHFFFAOYSA-N- Molecular formula
- C12H15N3O2
- Average molar mass
- 233.27 g/mol
- Monoisotopic mass
- 233.11642673
Names & identifiers
- Preferred name
- 2-(1H-Benzotriazol-1-yl)hexanoic acid
- IUPAC
- 2-(benzotriazol-1-yl)hexanoic acid
Names & synonyms
115054-73-4DTXSID3012836062-(1H-Benzotriazol-1-yl)hexanoic acidI+/--Butyl-1H-benzotriazole-1-acetic acid
Database identifiers
- CAS
115054-73-4- PubChem CID
- 4420146
- DTXSID
DTXSID301283606- Nikkaji
- J585.499G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 272
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Compound notes
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