Metabolite 7-OH-riluzole

Name
7-OH-riluzole
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 250.2
Monoisotopic: 250.002383072
Chemical Formula
C8H5F3N2O2S
InChI Key
ASRHRBKKDHQFAF-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-4-2-1-3-6(5(4)14)16-7(12)13-3/h1-2,14H,(H2,12,13)
IUPAC Name
2-amino-6-(trifluoromethoxy)-1,3-benzothiazol-7-ol
SMILES
[H]N([H])C1=NC2=C(S1)C(O)=C(OC(F)(F)F)C([H])=C2[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-e2a56717b06a0d19f65b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-760237d2d778826dcbfd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-f914802e01af1c8840f8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-64d4bbf6bfb0cc1f563b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-9760000000-eb0efdd562719e36fc24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-5920000000-01c402493d2486058f97
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-150.07637
predicted
DeepCCS 1.0 (2019)
[M+H]+152.43437
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.22519
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0861 mg/mLALOGPS
logP2.4ALOGPS
logP3.1Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)7.96Chemaxon
pKa (Strongest Basic)5.28Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area68.37 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity46.35 m3·mol-1Chemaxon
Polarizability19.47 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon