MKO
- Molecular formula
- C12 H10 O8 V
- Molecular weight (g/mol)
- 333.15
- Classification
- NATURAL_PRODUCT
Related PDB structures · 2
Names & identifiers
- IUPAC name
- 8,8-bis($l^{1}-oxidanyl)-2,2'-dimethyl-8,8'-spirobi[3$l^{4},7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1(6),2,4-triene]
- SMILES
- Cc1c2c(cc[o+]1)O[V]3(O2)(Oc4cc[o+]c(c4O3)C)([O-])[O-]
- Isomeric SMILES
- Cc1c2c(cc[o+]1)O[V]3(O2)(Oc4cc[o+]c(c4O3)C)([O-])[O-]
- InChI
- InChI=1S/2C6H6O3.2O.V/c2*1-4-6(8)5(7)2-3-9-4;;;/h2*2-3H,1H3,(H-,7,8);;;/q;;2*-1;+4/p-2
- InChIKey
- KTNYRVZCCOTYPZ-UHFFFAOYSA-L
Chemical & physical properties
- HBA
- 6
- HBD
- 0
- TPSA (Ų)
- 105.64
- cLogP
- 0.73
- Chiral atoms
- 0
- Molar refractivity
- 58.22
- Rings
- 4
- Aromatic rings
- 2
- Fraction Csp³
- 0.17
- Formal charge
- 0
Calculated properties
QED0.65
NPScore0.077677253
SAScore4.937254025