sodium 2-amino-3-[(6-bromo-2-methylquinolin-4-yl)sulfanyl]propanoate

• ChemBase ID: 207057
• Molecular Formular: C13H12BrN2NaO2S
• Molecular Mass: 363.20535
• Monoisotopic Mass: 361.97005492
• SMILES: c12c(cc(nc1ccc(c2)Br)C)SCC(C(=O)[O-])N.[Na+]
• Canonical SMILES: [O-]C(=O)C(CSc1cc(C)nc2c1cc(Br)cc2)N.[Na+]
• InChI: InChI=1S/C13H13BrN2O2S.Na/c1-7-4-12(19-6-10(15)13(17)18)9-5-8(14)2-3-11(9)16-7;/h2-5,10H,6,15H2,1H3,(H,17,18);/q;+1/p-1
• InChIKey: QJYKNHXOGGOCRC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-amino-3-[(6-bromo-2-methylquinolin-4-yl)sulfanyl]propanoate
• IUPAC Traditional name: sodium 2-amino-3-[(6-bromo-2-methylquinolin-4-yl)sulfanyl]propanoate

Database IDs

• PubChem SID: 164262967
• PubChem CID: 23698162

CALCULATED PROPERTIES

• Acid pKa: 1.3769785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0054321764
• LogD (pH = 7.4): 0.021213355
• Log P: 0.025855333
• Molar Refractivity: 89.7725 cm^3
• Polarizability: 31.932802 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds