2-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}benzoic acid

• ChemBase ID: 849100
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1c(C(=O)O)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H15N3O2S/c1-19(10-12-4-2-3-5-13(12)16(20)21)9-11-6-7-14-15(8-11)18-22-17-14/h2-8H,9-10H2,1H3,(H,20,21)
• InChIKey: JWWXUYCZZBQOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}benzoic acid
• Synonyms: 2-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2777843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71107346
• LogD (pH = 7.4): 0.6890434
• Log P: 0.7118562
• Molar Refractivity: 86.9519 cm^3
• Polarizability: 33.75091 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -4.29
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5