2-(1H-pyrrole-1-carbonyl)benzene-1,3,5-triol

• ChemBase ID: 6056
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: n1(cccc1)C(=O)c1c(cc(cc1O)O)O
• Canonical SMILES: O=C(c1c(O)cc(cc1O)O)n1cccc1
• InChI: InChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H
• InChIKey: RYGSNHBTZDYVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrole-1-carbonyl)benzene-1,3,5-triol
• IUPAC Traditional name: 2-(pyrrole-1-carbonyl)benzene-1,3,5-triol
• Synonyms: 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol

Database IDs

• PubChem SID: 160969481; 99444914
• PubChem CID: 11160307

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6644073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3134767
• LogD (pH = 7.4): 1.125082
• Log P: 1.3164175
• Molar Refractivity: 56.7003 cm^3
• Polarizability: 21.36061 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.08
• LOG S: -1.83
• Solubility (Water): 3.24e+00 g/l

DETAILS

DrugBank - DB08443

Drug information: experimental