Metabolite Zotepine N-oxide

Name
Zotepine N-oxide
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 347.86
Monoisotopic: 347.0746777
Chemical Formula
C18H18ClNO2S
InChI Key
IZIOJMRQCYPVQW-UHFFFAOYSA-N
InChI
InChI=1S/C18H18ClNO2S/c1-20(2,21)9-10-22-16-11-13-5-3-4-6-17(13)23-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
IUPAC Name
2-({6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl}oxy)-N,N-dimethylethanamine oxide
SMILES
[H]C1=C([H])C2=C(C([H])=C1[H])C([H])=C(OC([H])([H])C([H])([H])[N+]([O-])(C([H])([H])[H])C([H])([H])[H])C1=C(S2)C([H])=C([H])C(Cl)=C1[H]
Reactions
ChemSpider
74135658
Predicted Properties
PropertyValueSource
Water Solubility0.000372 mg/mLALOGPS
logP2.22ALOGPS
logP3.39ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)4.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.29 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity99.65 m3·mol-1ChemAxon
Polarizability37.32 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon