3-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}propanoic acid

• ChemBase ID: 223875
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: c1(cc(nc2c1cccc2)c1ncccc1)C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1cc(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C18H15N3O3/c22-17(23)8-10-20-18(24)13-11-16(15-7-3-4-9-19-15)21-14-6-2-1-5-12(13)14/h1-7,9,11H,8,10H2,(H,20,24)(H,22,23)
• InChIKey: QIUMDWVQXVKAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}propanoic acid
• IUPAC Traditional name: 3-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}propanoic acid

Database IDs

• PubChem SID: 164279785
• PubChem CID: 49652558

CALCULATED PROPERTIES

• Acid pKa: 4.1472487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71710974
• LogD (pH = 7.4): -0.9703028
• Log P: 1.8326955
• Molar Refractivity: 86.9737 cm^3
• Polarizability: 35.878723 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds