1-(1H-1,2,3-benzotriazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 621661
• Molecular Formular: C11H10N4O3
• Molecular Mass: 246.2221
• Monoisotopic Mass: 246.0752902
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc2nn[nH]c2cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C11H10N4O3/c16-10-3-6(11(17)18)5-15(10)7-1-2-8-9(4-7)13-14-12-8/h1-2,4,6H,3,5H2,(H,17,18)(H,12,13,14)
• InChIKey: PWXFUWGUEOZMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,2,3-benzotriazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(1H-1,2,3-benzotriazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8147557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6798086
• LogD (pH = 7.4): -3.2719538
• Log P: 0.008713546
• Molar Refractivity: 61.0182 cm^3
• Polarizability: 24.009924 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -2.11
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2