Metabolite 1-Naphtaldehyde

Name
1-Naphtaldehyde
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
H3I0B5F8SX
CAS number
Not Available
Weight
Average: 156.1806
Monoisotopic: 156.057514878
Chemical Formula
C11H8O
InChI Key
SQAINHDHICKHLX-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H
IUPAC Name
naphthalene-1-carbaldehyde
SMILES
O=CC1=CC=CC2=CC=CC=C12
Reactions
External Links
Human Metabolome Database
HMDB0060325
KEGG Compound
C14090
ChemSpider
5960
BindingDB
50013801
ChEBI
52367
ChEMBL
CHEMBL3265260
Predicted Properties
PropertyValueSource
Water Solubility0.0889 mg/mLALOGPS
logP2.96ALOGPS
logP2.68ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.09 m3·mol-1ChemAxon
Polarizability16.7 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon