A4F
- Molecular formula
- C20 H13 N O5
- Molecular weight (g/mol)
- 347.33
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5-amino-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
- SMILES
- c1cc(c(cc1N)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O
- Isomeric SMILES
- c1cc(c(cc1N)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O
- InChI
- InChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25)
- InChIKey
- UTUYQGGHTUQHQQ-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 5
- HBD
- 3
- TPSA (Ų)
- 113.76
- cLogP
- 3.55
- Chiral atoms
- 0
- Molar refractivity
- 97.58
- Rings
- 4
- Aromatic rings
- 2
- Fraction Csp³
- 0.0
- Formal charge
- 0
Calculated properties
QED0.377
NPScore0.150286804
SAScore6.976591785