I3Y
- Molecular formula
- C9 H8 N O3 V
- Molecular weight (g/mol)
- 229.11
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 2,2-bis($l^{1}-oxidanyl)-3-oxa-1$l^{4}-aza-2$l^{4}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene
- SMILES
- c1cc2ccc[n+]3c2c(c1)O[V]3(O)O
- Isomeric SMILES
- c1cc2ccc[n+]3c2c(c1)O[V]3(O)O
- InChI
- InChI=1S/C9H7NO.2H2O.V/c11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-6,11H;2*1H2;/q;;;+4/p-3
- InChIKey
- VHSPINZPWRCWRI-UHFFFAOYSA-K
Chemical & physical properties
- HBA
- 3
- HBD
- 2
- TPSA (Ų)
- 53.57
- cLogP
- 0.17
- Chiral atoms
- 0
- Molar refractivity
- 44.61
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.0
- Formal charge
- 1
Calculated properties
QED0.676
NPScore0.152767816
SAScore7.560301076