QNN
- Molecular formula
- C8 H13 N O
- Molecular weight (g/mol)
- 139.2
- Classification
- NATURAL_PRODUCT
Related PDB structures · 2
Names & identifiers
- IUPAC name
- (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
- SMILES
- CC1C(=O)C2CCN1CC2
- Isomeric SMILES
- C[C@H]1C(=O)C2CCN1CC2
- InChI
- InChI=1S/C8H13NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-7H,2-5H2,1H3/t6-/m0/s1
- InChIKey
- LGOHLIRGPFPGKT-LURJTMIESA-N
Chemical & physical properties
- HBA
- 2
- HBD
- 0
- TPSA (Ų)
- 20.31
- cLogP
- 0.67
- Chiral atoms
- 1
- Molar refractivity
- 38.77
- Rings
- 3
- Aromatic rings
- 0
- Fraction Csp³
- 0.88
- Formal charge
- 0
Calculated properties
QED0.491
NPScore0.094680791
SAScore7.862323165