3-{4-oxo-2H,3H,4H,6H,7H-pyrido[2,1-a]isoquinolin-1-yl}propanoic acid

• ChemBase ID: 221922
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: N12C(=C(CCC1=O)CCC(=O)O)c1c(CC2)cccc1
• Canonical SMILES: OC(=O)CCC1=C2N(C(=O)CC1)CCc1c2cccc1
• InChI: InChI=1S/C16H17NO3/c18-14-7-5-12(6-8-15(19)20)16-13-4-2-1-3-11(13)9-10-17(14)16/h1-4H,5-10H2,(H,19,20)
• InChIKey: RHIGLLWELPSXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-oxo-2H,3H,4H,6H,7H-pyrido[2,1-a]isoquinolin-1-yl}propanoic acid
• IUPAC Traditional name: 3-{4-oxo-2H,3H,6H,7H-pyrido[2,1-a]isoquinolin-1-yl}propanoic acid

Database IDs

• PubChem SID: 164277832
• PubChem CID: 1134635

CALCULATED PROPERTIES

• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.4100966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27048978
• LogD (pH = 7.4): -1.487434
• Log P: 1.3927643
• Molar Refractivity: 75.9908 cm^3
• Polarizability: 28.835505 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds