3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol; acetic acid

• ChemBase ID: 187935
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: c12[nH]c3c(c1CCNC2c1cc(O)ccc1)cccc3.C(=O)(O)C
• Canonical SMILES: Oc1cccc(c1)C1NCCc2c1[nH]c1c2cccc1.CC(=O)O
• InChI: InChI=1S/C17H16N2O.C2H4O2/c20-12-5-3-4-11(10-12)16-17-14(8-9-18-16)13-6-1-2-7-15(13)19-17;1-2(3)4/h1-7,10,16,18-20H,8-9H2;1H3,(H,3,4)
• InChIKey: JCIXZNNVOSETBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol; acetic acid
• IUPAC Traditional name: 3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol; acetic acid

Database IDs

• PubChem SID: 164243845
• PubChem CID: 52993561

CALCULATED PROPERTIES

• Acid pKa: 9.408705
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.69215494
• LogD (pH = 7.4): 2.4154515
• Log P: 2.8831794
• Molar Refractivity: 79.8433 cm^3
• Polarizability: 32.039463 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Derivatives & analogs of Natural Compounds