Metabolite 7-Hydroxyticlopidine

Name
7-Hydroxyticlopidine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 279.785
Monoisotopic: 279.048462472
Chemical Formula
C14H14ClNOS
InChI Key
GWHGEZHHJDSDMI-UHFFFAOYSA-N
InChI
InChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)7-16-8-11-5-6-18-14(11)13(17)9-16/h1-6,13,17H,7-9H2
IUPAC Name
5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-7-ol
SMILES
OC1CN(CC2=CC=CC=C2Cl)CC2=C1SC=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-1910000000-a26946aca7aefdbd09ce
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-3bebfff04293c8a64f01
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-00c0490bc9058bb3fa00
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0190000000-152e714ee9ece9be9f92
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9010000000-c804a7e7267c155fc66d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-4980000000-e0708f1b687f01d0c44b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9740000000-d52ded9693d644e2177b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.8879089
predicted
DarkChem Lite v0.1.0
[M-H]-153.21156
predicted
DeepCCS 1.0 (2019)
[M+H]+163.2483089
predicted
DarkChem Lite v0.1.0
[M+H]+155.56956
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.8648089
predicted
DarkChem Lite v0.1.0
[M+Na]+162.0684
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013921
ChemSpider
10579582
ChEBI
145218
ChEMBL
CHEMBL3526245
Predicted Properties
PropertyValueSource
Water Solubility0.0122 mg/mLALOGPS
logP3.1ALOGPS
logP3.28Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.62Chemaxon
pKa (Strongest Basic)6.28Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area23.47 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity75.43 m3·mol-1Chemaxon
Polarizability28.78 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon