Metabolite 1-Naphthoic acid

Name
1-Naphthoic acid
Description
Not Available
Structure
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0uk9-0900000000-fcec5431285e34953681
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0900000000-f1968be2eb2913fcf3b2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-43d05793e2954e0761e4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-7b168c17991849fb3164
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-eb9700cd2301484566e5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-b1f22c441a3fb84b2e58
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-0900000000-f00d497344cbfff70a6a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-138.2622588
predicted
DarkChem Lite v0.1.0
[M-H]-133.05779
predicted
DeepCCS 1.0 (2019)
[M+H]+135.61108
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.48022
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C14091
ChemSpider
6586
ChEBI
36466
ChEMBL
CHEMBL1160
ZINC
ZINC000000084134
Wikipedia
1-Naphthoic_acid
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