1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylic acid

• ChemBase ID: 119922
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c12c([nH]c3c1cc(C(=O)O)cc3)CCNC2
• Canonical SMILES: OC(=O)c1ccc2c(c1)c1CNCCc1[nH]2
• InChI: InChI=1S/C12H12N2O2/c15-12(16)7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10/h1-2,5,13-14H,3-4,6H2,(H,15,16)
• InChIKey: UZNWFVREQIRICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylic acid
• IUPAC Traditional name: 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylic acid
• Synonyms: 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

Database IDs

• PubChem SID: 162108231
• PubChem CID: 23377645

CALCULATED PROPERTIES

• Acid pKa: 3.8453465
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4598697
• LogD (pH = 7.4): -1.4555093
• Log P: -1.4535767
• Molar Refractivity: 60.9462 cm^3
• Polarizability: 24.09453 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds