2-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-2-(4-hydroxyphenyl)acetic acid

• ChemBase ID: 319812
• Molecular Formular: C16H15N3O3S
• Molecular Mass: 329.3736
• Monoisotopic Mass: 329.08341236
• SMILES: c12c(nsn1)ccc(c2)CN(C(C(=O)O)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C(N(Cc1ccc2c(c1)nsn2)C)C(=O)O
• InChI: InChI=1S/C16H15N3O3S/c1-19(9-10-2-7-13-14(8-10)18-23-17-13)15(16(21)22)11-3-5-12(20)6-4-11/h2-8,15,20H,9H2,1H3,(H,21,22)
• InChIKey: YLJDEAVRXXAUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: [(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino](4-hydroxyphenyl)acetic acid
• Synonyms: [(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino](4-hydroxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1621718
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4399284
• LogD (pH = 7.4): 0.4255682
• Log P: 0.44001958
• Molar Refractivity: 87.5065 cm^3
• Polarizability: 34.391987 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.98
• LOG S: -5.64
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 5