AIV
- Molecular formula
- C12 H9 N2 O6 V
- Molecular weight (g/mol)
- 328.16
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- hydroxy(oxo)bis(pyridine-2-carboxylato-kappa~2~N,O)vanadium(3+)
- SMILES
- c1cc[n+]2c(c1)C(=O)O[V+3]23(=O)([n+]4ccccc4C(=O)O3)O
- Isomeric SMILES
- c1cc[n+]2c(c1)C(=O)O[V+3]23(=O)([n+]4ccccc4C(=O)O3)O
- InChI
- InChI=1S/2C6H5NO2.H2O.O.V/c2*8-6(9)5-3-1-2-4-7-5;;;/h2*1-4H,(H,8,9);1H2;;/q;;;;+8/p-3
- InChIKey
- MPIJUROFANKBHX-UHFFFAOYSA-K
Chemical & physical properties
- HBA
- 5
- HBD
- 1
- TPSA (Ų)
- 97.66
- cLogP
- -0.86
- Chiral atoms
- 0
- Molar refractivity
- 57.81
- Rings
- 4
- Aromatic rings
- 2
- Fraction Csp³
- 0.0
- Formal charge
- 5
Calculated properties
QED0.676
NPScore0.125357452
SAScore7.794949885