2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.

Salicylamides

Organic compounds

Benzenoids

Benzene and substituted derivatives

Benzoic acids and derivatives

Calculated Property

kind Value Source
logP 2.08 ALOGPS
logS -1.8 ALOGPS
Water Solubility 3.24e+00 g/l ALOGPS
logP 1.32 ChemAxon
IUPAC Name 2-(1H-pyrrole-1-carbonyl)benzene-1,3,5-triol ChemAxon
Traditional IUPAC Name 2-(pyrrole-1-carbonyl)benzene-1,3,5-triol ChemAxon
Molecular Weight 219.1935 ChemAxon
Monoisotopic Weight 219.053157781 ChemAxon
SMILES OC1=CC(O)=C(C(=O)N2C=CC=C2)C(O)=C1 ChemAxon
Molecular Formula C11H9NO4 ChemAxon
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 ChemAxon
InChIKey InChIKey=RYGSNHBTZDYVSS-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 82.69 ChemAxon
Refractivity 56.7 ChemAxon
Polarizability 20.84 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 7.66 ChemAxon
pKa (strongest basic) -3.5 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Heat shock protein HSP 90-alpha : in Human