(3R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 181413
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c12c([nH]c3c1cccc3)CN[C@H](C2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m1/s1
• InChIKey: FSNCEEGOMTYXKY-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (3R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164237323
• PubChem CID: 675102

CALCULATED PROPERTIES

• Acid pKa: 1.9711947
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1884582
• LogD (pH = 7.4): -1.1982559
• Log P: -1.1886015
• Molar Refractivity: 59.4095 cm^3
• Polarizability: 24.19955 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds