Isolysergsaure
Basic information
- CAS
68985-98-8- Standard SMILES
CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21- InChIKey
ZAGRKAFMISFKIO-YGRLFVJLSA-N- Molecular formula
- C16H16N2O2
- Average molar mass
- 268.31 g/mol
- Monoisotopic mass
- 268.12117776
Names & identifiers
- Preferred name
- Isolysergsaure
- IUPAC
- (6aS,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
Names & synonyms
IsolysergsaureL-Isolysergic acidDTXSID401016846PDSP1_0000506-Methyl-5alpha-9,10-didehydroergoline-8beta-carboxylic acid68985-98-8
Database identifiers
- CAS
68985-98-8- PubChem CID
- 6971132
- DTXSID
DTXSID401016846
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 56.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 461
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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