2-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]acetic acid

• ChemBase ID: 390389
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: c1(c2c(CNCC2)ccc1)c1cc(CC(=O)O)ccc1
• Canonical SMILES: OC(=O)Cc1cccc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H17NO2/c19-17(20)10-12-3-1-4-13(9-12)15-6-2-5-14-11-18-8-7-16(14)15/h1-6,9,18H,7-8,10-11H2,(H,19,20)
• InChIKey: DOSGERKQWARXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]acetic acid
• IUPAC Traditional name: [3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]acetic acid
• Synonyms: [3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3707576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36032856
• LogD (pH = 7.4): 0.3821332
• Log P: 0.38378128
• Molar Refractivity: 79.0594 cm^3
• Polarizability: 31.74355 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -5.31
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3