3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid

• ChemBase ID: 651726
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c1(c2c(cc(C(=O)O)cc2)O)c2c(CNCC2)ccc1
• Canonical SMILES: Oc1cc(ccc1c1cccc2c1CCNC2)C(=O)O
• InChI: InChI=1S/C16H15NO3/c18-15-8-10(16(19)20)4-5-14(15)13-3-1-2-11-9-17-7-6-12(11)13/h1-5,8,17-18H,6-7,9H2,(H,19,20)
• InChIKey: ZOYQOGCJSCYIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
• IUPAC Traditional name: 3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
• Synonyms: 3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8854847
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.093155615
• LogD (pH = 7.4): 0.090685025
• Log P: 0.09873242
• Molar Refractivity: 76.9889 cm^3
• Polarizability: 30.449295 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.24
• LOG S: -2.5
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2