Metabolite Sulfate Conjugate (Oxyquinoline)

Name
Sulfate Conjugate (Oxyquinoline)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 224.21
Monoisotopic: 224.003399591
Chemical Formula
C9H6NO4S
InChI Key
BUQLTSVWKLEMST-UHFFFAOYSA-K
InChI
InChI=1S/C9H9NO4S/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11-13H/p-3
IUPAC Name
(quinolin-8-yloxy)-lambda4-sulfanetris(olate)
SMILES
[O-]S([O-])([O-])OC1=CC=CC2=C1N=CC=C2
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-119.977585
predicted
DeepCCS 1.0 (2019)
[M+H]+122.38046
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.2032
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility8.8 mg/mLALOGPS
logP2.11ALOGPS
logP1.18Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)17.53Chemaxon
pKa (Strongest Basic)2.38Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area91.3 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity50.83 m3·mol-1Chemaxon
Polarizability19.91 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon