6-(isoquinolin-1-yl)hexanoic acid

• ChemBase ID: 211576
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n1c(c2c(cc1)cccc2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCc1nccc2c1cccc2
• InChI: InChI=1S/C15H17NO2/c17-15(18)9-3-1-2-8-14-13-7-5-4-6-12(13)10-11-16-14/h4-7,10-11H,1-3,8-9H2,(H,17,18)
• InChIKey: AQTYVBSCVZBJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(isoquinolin-1-yl)hexanoic acid
• IUPAC Traditional name: 6-(isoquinolin-1-yl)hexanoic acid

Database IDs

• PubChem SID: 164267486
• PubChem CID: 4736834

CALCULATED PROPERTIES

• Acid pKa: 4.407481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6372658
• LogD (pH = 7.4): 0.30314764
• Log P: 1.7192799
• Molar Refractivity: 69.6391 cm^3
• Polarizability: 28.435743 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds