2-(1H-indol-5-yl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase ID: 683171
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: c1(C(N2CCSCC2)C(=O)O)cc2c([nH]cc2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)cc[nH]2)N1CCSCC1
• InChI: InChI=1S/C14H16N2O2S/c17-14(18)13(16-5-7-19-8-6-16)11-1-2-12-10(9-11)3-4-15-12/h1-4,9,13,15H,5-8H2,(H,17,18)
• InChIKey: QYSJIMLMEVELMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-5-yl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC Traditional name: 1H-indol-5-yl(thiomorpholin-4-yl)acetic acid
• Synonyms: 1H-indol-5-yl(thiomorpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6609904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.66029954
• LogD (pH = 7.4): -0.6720799
• Log P: -0.66030765
• Molar Refractivity: 76.8772 cm^3
• Polarizability: 30.944988 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -5.21
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3