2-amino-5-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

• ChemBase ID: 118923
• Molecular Formular: C20H13NO5
• Molecular Mass: 347.32092
• Monoisotopic Mass: 347.07937252
• SMILES: c12c(c(c3cc(C(=O)O)c(cc3)N)c3c(o1)cc(cc3)O)ccc(=O)c2
• Canonical SMILES: Oc1ccc2c(c1)oc1c(c2c2ccc(c(c2)C(=O)O)N)ccc(=O)c1
• InChI: InChI=1S/C20H13NO5/c21-16-6-1-10(7-15(16)20(24)25)19-13-4-2-11(22)8-17(13)26-18-9-12(23)3-5-14(18)19/h1-9,22H,21H2,(H,24,25)
• InChIKey: UQERWVCWWZALRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
• IUPAC Traditional name: 2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• Synonyms: 2-amino-5-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

Database IDs

• PubChem SID: 162107235
• PubChem CID: 3801816

CALCULATED PROPERTIES

• Acid pKa: 4.6984153
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8651925
• LogD (pH = 7.4): -0.826594
• Log P: 2.6582603
• Molar Refractivity: 108.113 cm^3
• Polarizability: 35.524685 Å^3
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds