1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 699855
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C12H11N3O4/c16-12(17)9-6-15(14-13-9)5-8-7-18-10-3-1-2-4-11(10)19-8/h1-4,6,8H,5,7H2,(H,16,17)
• InChIKey: SHFPZSDMEQUBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.024323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.002264
• LogD (pH = 7.4): -2.0333748
• Log P: 1.4382837
• Molar Refractivity: 74.9192 cm^3
• Polarizability: 24.390856 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.87
• LOG S: -1.85
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 3