Metabolite Salicyluric acid

Name
Salicyluric acid
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
5BR3P7J05U
CAS number
Not Available
Weight
Average: 195.1721
Monoisotopic: 195.053157781
Chemical Formula
C9H9NO4
InChI Key
ONJSZLXSECQROL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
IUPAC Name
2-[(2-hydroxyphenyl)formamido]acetic acid
SMILES
OC(=O)CN=C(O)C1=CC=CC=C1O
Reactions
Human Metabolome Database
HMDB0000840
KEGG Compound
C07588
ChemSpider
9835
BindingDB
50328021
ChEBI
9008
ChEMBL
CHEMBL586
ZINC
ZINC000000125017
Wikipedia
Salicyluric_acid
Predicted Properties
PropertyValueSource
Water Solubility1.04 mg/mLALOGPS
logP0.68ALOGPS
logP0.87ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.27ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.1 m3·mol-1ChemAxon
Polarizability18.4 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon