Metabolite Chorquinaldol Sulfate Metabolite

Name
Chorquinaldol Sulfate Metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 307.12
Monoisotopic: 305.941105
Chemical Formula
C10H6Cl2NO4S
InChI Key
ZQKVMMJDZRCIOF-UHFFFAOYSA-K
InChI
InChI=1S/C10H9Cl2NO4S/c1-5-2-3-6-7(11)4-8(12)10(9(6)13-5)17-18(14,15)16/h2-4,14-16H,1H3/p-3
IUPAC Name
[(5,7-dichloro-2-methylquinolin-8-yl)oxy]-lambda4-sulfanetris(olate)
SMILES
CC1=NC2=C(C=C1)C(Cl)=CC(Cl)=C2OS([O-])([O-])[O-]
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-143.10362
predicted
DeepCCS 1.0 (2019)
[M+H]+146.3637
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.87364
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0805 mg/mLALOGPS
logP3.66ALOGPS
logP2.52Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)17.48Chemaxon
pKa (Strongest Basic)1.69Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area91.3 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity65.03 m3·mol-1Chemaxon
Polarizability26.57 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon