Metabolite Zolmitriptan N-oxide

Name
Zolmitriptan N-oxide
Description
Not Available
Structure
Synonyms
Not Available
UNII
22Y9Y8XC4U
CAS number
Not Available
Weight
Average: 303.362
Monoisotopic: 303.158291548
Chemical Formula
C16H21N3O3
InChI Key
GZYCQRZFJIZOKU-ZDUSSCGKSA-N
InChI
InChI=1S/C16H21N3O3/c1-19(2,21)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-22-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
IUPAC Name
N,N-dimethyl-2-(5-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}-1H-indol-3-yl)ethanamine oxide
SMILES
[H]N1C([H])=C(C2=C([H])C(=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)OC1([H])[H])C([H])([H])C([H])([H])[N+]([O-])(C([H])([H])[H])C([H])([H])[H]
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.09108
predicted
DeepCCS 1.0 (2019)
[M+H]+165.9865
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.04448
predicted
DeepCCS 1.0 (2019)
ChemSpider
30649671
ZINC
ZINC000022067504
Predicted Properties
PropertyValueSource
Water Solubility0.0265 mg/mLALOGPS
logP-0.17ALOGPS
logP0.92Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.68Chemaxon
pKa (Strongest Basic)4.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area77.18 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity84.48 m3·mol-1Chemaxon
Polarizability32.48 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon