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SARS-CoV-2-IN-44

CAT: 0931-T79244-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T79244-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1311271-71-2
Target
SARS-CoV
Related Pathways
Microbiology/Virology
Bioactivity
SARS-CoV-2-IN-44, an inhibitor of SARS-CoV-2, effectively suppresses viral replication with an EC50 value of 0.6μM and exhibits negligible cytotoxicity in Calu-3 cells, rendering it suitable for antiviral research [1].
Smiles
O=C\1C=2C(O/C1=C\C3=CC=C(OC)C=C3)=CC(OCOC)=CC2
Molecular Formula
C18H16O5
Molecular Weight
312.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

SARS-CoV-2-IN-44
CAS Number1311271-71-2
PubChem CID141294224
IUPAC Name(2Z)-6-(methoxymethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
Molecular FormulaC18H16O5
Molecular Weight312.3
XLogP3.5
Topological Polar Surface Area54
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity439
SMILES
COCOC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC=C(C=C3)OC)/O2
InChI
InChI=1S/C18H16O5/c1-20-11-22-14-7-8-15-16(10-14)23-17(18(15)19)9-12-3-5-13(21-2)6-4-12/h3-10H,11H2,1-2H3/b17-9-
InChIKey
POMVJOWASPZFJH-MFOYZWKCSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-44
CAS: 1311271-71-2
CID: 141294224
Formula: C18H16O5
MW: 312.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.3
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass312.09977361
Monoisotopic Mass312.09977361
Topological Polar Surface Area54 Ų
Heavy Atom Count23
Formal Charge0
Complexity439
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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