Basic information
- CAS
77097-83-7- Standard SMILES
C[N+]1=C[C@H](O)c2cc(O)c([O-])cc21- InChIKey
SQGALJXRAIKYRO-VIFPVBQESA-N- Molecular formula
- C9H9NO3
- Average molar mass
- 179.17 g/mol
- Monoisotopic mass
- 179.05824315
Overview
indole metabolite of epinephrine produced by enzyme SMCO from rat tissue; structure in first source
Names & identifiers
- Preferred name
- Epinephrine derived atpase inhibitor
- IUPAC
- (3R)-3,5-dihydroxy-1-methyl-3H-indol-1-ium-6-olate
- English name
- epinephrine derived ATPase inhibitor
- Molecular formula
- C9H9NO3
- Molecular weight
- 179.18
Names & synonyms
EpdeatpaseinEpinephrine derived atpase inhibitor77097-83-7DTXSID802278793H-Indolium, 3,5,6-trihydroxy-1-methyl-, hydroxide, inner salt, (R)-RefChem:137250DTXCID80150370(3R)-3,5-dihydroxy-1-methyl-3H-indol-1-ium-6-olate
Database identifiers
- CAS
77097-83-7- PubChem CID
- 195993
- DTXSID
DTXSID80227879
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 241
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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