Metabolite Indole acetic acid

Name
Indole acetic acid
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 175.184
Monoisotopic: 175.063328537
Chemical Formula
C10H9NO2
InChI Key
SEOVTRFCIGRIMH-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
IUPAC Name
2-(1H-indol-3-yl)acetic acid
SMILES
OC(=O)CC1=CNC2=C1C=CC=C2
Reactions
External Links
Human Metabolome Database
HMDB0000197
KEGG Compound
C00954
ChemSpider
780
BindingDB
50201883
ChEBI
16411
ChEMBL
CHEMBL82411
HET
IAC
Wikipedia
Indole-3-acetic_acid
Predicted Properties
PropertyValueSource
Water Solubility1.38 mg/mLALOGPS
logP1.87ALOGPS
logP1.71ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.66ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.09 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.45 m3·mol-1ChemAxon
Polarizability17.74 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon