Metabolite 1-Naphthoic acid

Name
1-Naphthoic acid
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
2NIV4O66BH
CAS number
Not Available
Weight
Average: 172.18
Monoisotopic: 172.0524295
Chemical Formula
C11H8O2
InChI Key
LNETULKMXZVUST-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
IUPAC Name
naphthalene-1-carboxylic acid
SMILES
OC(=O)C1=C2C=CC=CC2=CC=C1
Reactions
External Links
KEGG Compound
C14091
ChemSpider
6586
ChEBI
36466
ChEMBL
CHEMBL1160
Predicted Properties
PropertyValueSource
Water Solubility0.512 mg/mLALOGPS
logP2.79ALOGPS
logP2.62ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.63ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.76 m3·mol-1ChemAxon
Polarizability17.66 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon