AZN
- Molecular formula
- C14 H8 O7 S
- Molecular weight (g/mol)
- 320.28
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- ALIZARIN RED
- SMILES
- c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)O
- Isomeric SMILES
- c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)O
- InChI
- InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)
- InChIKey
- JKYKXTRKURYNGW-UHFFFAOYSA-N
- CAS
- 27613-78-1, 83-61-4
Chemical & physical properties
- HBA
- 6
- HBD
- 3
- TPSA (Ų)
- 128.97
- cLogP
- 1.12
- Chiral atoms
- 0
- Molar refractivity
- 72.89
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.0
- Formal charge
- 0
Calculated properties
QED0.452
NPScore0.18310686
SAScore6.068495335