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U 90042

CAT: 0931-T23482-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T23482-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
134516-99-7
Target
Others, GABA Receptor
Related Pathways
Others, Neuroscience, Membrane transporter/Ion channel
Bioactivity
GABAA receptor ligand
Smiles
ClC=1C=C2C(N3C(N4C2=NCC4)=C(N=C3)C=5N=C(ON5)C6CC6)=CC1
Molecular Formula
C17H13ClN6O
Molecular Weight
352.78
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

U-90042

structure given in first source

CAS Number134516-99-7
PubChem CID9928470
IUPAC Name3-(14-chloro-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole
Molecular FormulaC17H13ClN6O
Molecular Weight352.8
XLogP1.9
Topological Polar Surface Area72.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity585
SMILES
C1CC1C2=NC(=NO2)C3=C4N5CCN=C5C6=C(N4C=N3)C=CC(=C6)Cl
InChI
InChI=1S/C17H13ClN6O/c18-10-3-4-12-11(7-10)15-19-5-6-23(15)17-13(20-8-24(12)17)14-21-16(25-22-14)9-1-2-9/h3-4,7-9H,1-2,5-6H2
InChIKey
CLPSAAPUJUVQPP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of U-90042
CAS: 134516-99-7
CID: 9928470
Formula: C17H13ClN6O
MW: 352.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.8
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass352.0839368
Monoisotopic Mass352.0839368
Topological Polar Surface Area72.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity585
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
sc-204362AU 90042
HY-103496U-90042

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