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

• ChemBase ID: 703022
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c1(cc(c2c3c(CNCC3)ccc2)ccc1O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H15NO3/c18-15-5-4-10(8-14(15)16(19)20)12-3-1-2-11-9-17-7-6-13(11)12/h1-5,8,17-18H,6-7,9H2,(H,19,20)
• InChIKey: NHPPCGVPGXTPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6991928
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7506466
• LogD (pH = 7.4): 0.7477034
• Log P: 0.7509391
• Molar Refractivity: 76.9889 cm^3
• Polarizability: 30.445385 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: 3.15
• LOG S: -3.27
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2