1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid

• ChemBase ID: 212020
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)
• InChIKey: ZWMZDKZTZLGVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid
• IUPAC Traditional name: 1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid

Database IDs

• PubChem SID: 164267930
• PubChem CID: 151564

CALCULATED PROPERTIES

• Acid pKa: 2.611366
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.2769282
• LogD (pH = 7.4): -5.1529794
• Log P: -1.3594577
• Molar Refractivity: 65.2394 cm^3
• Polarizability: 26.568008 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds