QUE
- Molecular formula
- C15 H10 O7
- Molecular weight (g/mol)
- 302.24
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 3,5,7,3',4'-PENTAHYDROXYFLAVONE
- SMILES
- c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
- Isomeric SMILES
- c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
- InChI
- InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
- InChIKey
- REFJWTPEDVJJIY-UHFFFAOYSA-N
- CAS
- 117-39-5
Chemical & physical properties
- HBA
- 7
- HBD
- 5
- TPSA (Ų)
- 131.36
- cLogP
- 1.99
- Chiral atoms
- 0
- Molar refractivity
- 76.24
- Rings
- 3
- Aromatic rings
- 3
- Fraction Csp³
- 0.0
- Formal charge
- 0
Calculated properties
QED0.434
NPScore0.538054887
SAScore6.649122466