4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]morpholine-2-carboxylic acid

• ChemBase ID: 337941
• Molecular Formular: C13H14N4O4
• Molecular Mass: 290.27466
• Monoisotopic Mass: 290.10150495
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C13H14N4O4/c18-12(16-5-6-21-11(7-16)13(19)20)8-17-14-9-3-1-2-4-10(9)15-17/h1-4,11H,5-8H2,(H,19,20)
• InChIKey: ITHCXULREICRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-[2-(1,2,3-benzotriazol-2-yl)acetyl]morpholine-2-carboxylic acid
• Synonyms: 4-(2H-1,2,3-benzotriazol-2-ylacetyl)-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3859425
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0246482
• LogD (pH = 7.4): -3.3300245
• Log P: 0.07641513
• Molar Refractivity: 82.2008 cm^3
• Polarizability: 28.41151 Å^3
• Polar Surface Area: 97.55 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: 1.15
• LOG S: -2.3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 3