XK6
- Molecular formula
- C10 H6 F N O5 S
- Molecular weight (g/mol)
- 271.22
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
- SMILES
- c1cc2c(c(c1)S(=O)(=O)F)NC=C(C2=O)C(=O)O
- Isomeric SMILES
- c1cc2c(c(c1)S(=O)(=O)F)NC=C(C2=O)C(=O)O
- InChI
- InChI=1S/C10H6FNO5S/c11-18(16,17)7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
- InChIKey
- HRNLMDOGOLJRKZ-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 4
- HBD
- 2
- TPSA (Ų)
- 104.3
- cLogP
- 0.88
- Chiral atoms
- 0
- Molar refractivity
- 59.82
- Rings
- 2
- Aromatic rings
- 2
- Fraction Csp³
- 0.0
- Formal charge
- 0
Calculated properties
QED0.789
NPScore-0.053305889
SAScore5.779531669