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Basic information
- Standard SMILES
Cc1cnc2c3c(nccc13)C(=O)c1ccccc1-2- InChIKey
LOSJLQPAEPFENA-UHFFFAOYSA-N- Molecular formula
- C16H10N2O
- Average molar mass
- 246.26 g/mol
- Monoisotopic mass
- 246.07931295
Names & identifiers
- Preferred name
- 3-Methylsampangine
- IUPAC
- 14-methyl-10,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
Names & synonyms
3-MethylsampangineCHEMBL134184SCHEMBL7811209LOSJLQPAEPFENA-UHFFFAOYSA-N
Database identifiers
- PubChem CID
- 9837751
- ChEMBL
CHEMBL134184- Nikkaji
- J547.112E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 42.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 383
Related reactions
2 records
Compound notes
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