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SARS-CoV-2-IN-84

CAT: 0931-T87362-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87362-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
214221-82-6
Target
SARS-CoV
Related Pathways
Microbiology/Virology
Bioactivity
SARS-CoV-2-IN-84 (compound 20) functions as an inhibitor targeting the 3CL protease (3CL Pro) of SARS-CoV-2, with an inhibition concentration (IC 50) of 369.5 nM. [2] [1]
Smiles
C(CCC=1C(=O)C=C(C)C(=O)C1)C=2C(=O)C=C(Br)C(=O)C2
Molecular Formula
C16H13BrO4
Molecular Weight
349.18
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

SARS-CoV-2-IN-84
CAS Number214221-82-6
PubChem CID902254
IUPAC Name2-[3-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione
Molecular FormulaC16H13BrO4
Molecular Weight349.17
XLogP2.2
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity674
SMILES
CC1=CC(=O)C(=CC1=O)CCCC2=CC(=O)C(=CC2=O)Br
InChI
InChI=1S/C16H13BrO4/c1-9-5-14(19)10(6-13(9)18)3-2-4-11-7-16(21)12(17)8-15(11)20/h5-8H,2-4H2,1H3
InChIKey
KQVIOKFXOUYHMB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-84
CAS: 214221-82-6
CID: 902254
Formula: C16H13BrO4
MW: 349.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.17
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass347.99972
Monoisotopic Mass347.99972
Topological Polar Surface Area68.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity674
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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