1H-pyrrole-2-carboxylate

• ChemBase ID: 2273
• Molecular Formular: C5H4NO2-
• Molecular Mass: 110.09076
• Monoisotopic Mass: 110.02420337
• SMILES: [O-]C(=O)c1ccc[nH]1
• Canonical SMILES: [O-]C(=O)c1ccc[nH]1
• InChI: InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1
• InChIKey: WRHZVMBBRYBTKZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrole-2-carboxylate
• IUPAC Traditional name: pyrrole-2-carboxylate
• Synonyms: Pyrrole-2-Carboxylate

Database IDs

• PubChem SID: 160965726; 46507534
• PubChem CID: 3330246

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6158416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2493597
• LogD (pH = 7.4): -2.7067316
• Log P: 0.63071394
• Molar Refractivity: 38.7876 cm^3
• Polarizability: 10.321169 Å^3
• Polar Surface Area: 55.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.34
• LOG S: 0.69
• Solubility (Water): 6.21e+02 g/l

DETAILS

DrugBank - DB02543

Drug information: experimental