Metabolite Salicylic acid

Name
Salicylic acid
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 138.122
Monoisotopic: 138.031694053
Chemical Formula
C7H6O3
InChI Key
YGSDEFSMJLZEOE-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
IUPAC Name
2-hydroxybenzoic acid
SMILES
OC(=O)C1=CC=CC=C1O
Reactions
Human Metabolome Database
HMDB0001895
KEGG Compound
C00805
ChemSpider
331
BindingDB
26193
ChEBI
16914
ChEMBL
CHEMBL424
ZINC
ZINC000000001554
PharmGKB
PA451299
PDBe Ligand
SAL
Wikipedia
Salicylic_acid
Predicted Properties
PropertyValueSource
Water Solubility11.3 mg/mLALOGPS
logP1.96ALOGPS
logP1.98ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.3 m3·mol-1ChemAxon
Polarizability12.81 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon