FLC
- Molecular formula
- C6 H5 O7
- Molecular weight (g/mol)
- 189.1
- Classification
- NATURAL_PRODUCT
Related PDB structures · 5
Names & identifiers
- IUPAC name
- CITRATE ANION
- SMILES
- C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
- Isomeric SMILES
- C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
- InChI
- InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
- InChIKey
- KRKNYBCHXYNGOX-UHFFFAOYSA-K
Chemical & physical properties
- HBA
- 7
- HBD
- 1
- TPSA (Ų)
- 140.62
- cLogP
- -5.25
- Chiral atoms
- 0
- Molar refractivity
- 29.2
- Rings
- 0
- Aromatic rings
- 0
- Fraction Csp³
- 0.5
- Formal charge
- -3
Calculated properties
QED0.455
NPScore0.050159771
SAScore6.43156963