(2R)-2-({[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]methyl}amino)propanoic acid; trifluoroacetic acid

• ChemBase ID: 185201
• Molecular Formular: C21H17F4NO8
• Molecular Mass: 487.3551928
• Monoisotopic Mass: 487.08902939
• SMILES: c12c(c(c(cc2O)O)CN[C@@H](C(=O)O)C)occ(c1=O)c1ccc(cc1)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)[C@H](NCc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)F)O)C
• InChI: InChI=1S/C19H16FNO6.C2HF3O2/c1-9(19(25)26)21-7-12-14(22)6-15(23)16-17(24)13(8-27-18(12)16)10-2-4-11(20)5-3-10;3-2(4,5)1(6)7/h2-6,8-9,21-23H,7H2,1H3,(H,25,26);(H,6,7)/t9-;/m1./s1
• InChIKey: OYXFLQAYPOBDLS-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]methyl}amino)propanoic acid; trifluoroacetic acid
• IUPAC Traditional name: (2R)-2-({[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl}amino)propanoic acid; trifluoroacetic acid

Database IDs

• PubChem SID: 164241111
• PubChem CID: 52993422

CALCULATED PROPERTIES

• Acid pKa: 0.7635287
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.34011108
• LogD (pH = 7.4): -1.0764067
• Log P: 0.65348
• Molar Refractivity: 93.7449 cm^3
• Polarizability: 35.654514 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CF3COOH
• Classification: Rare Derivatives of Natural Compounds