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Antituberculosis agent-5

CAT: 0931-T9995-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T9995-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
313981-44-1
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Purity
0.9966
Bioactivity
Antituberculosis agent-5 is a small molecule used for high-throughput assays.
Smiles
COc1ccccc1CNC(=O)c1ccc(o1)[N+]([O-])=O
Molecular Formula
C13H12N2O5
Molecular Weight
276.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(2-methoxybenzyl)-5-nitrofuran-2-carboxamide
CAS Number313981-44-1
PubChem CID779741
IUPAC NameN-[(2-methoxyphenyl)methyl]-5-nitrofuran-2-carboxamide
Molecular FormulaC13H12N2O5
Molecular Weight276.24
XLogP2.2
Topological Polar Surface Area97.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity357
SMILES
COC1=CC=CC=C1CNC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O5/c1-19-10-5-3-2-4-9(10)8-14-13(16)11-6-7-12(20-11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
InChIKey
VZQIZHBNJHJIOR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-methoxybenzyl)-5-nitrofuran-2-carboxamide
CAS: 313981-44-1
CID: 779741
Formula: C13H12N2O5
MW: 276.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight276.24
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass276.07462149
Monoisotopic Mass276.07462149
Topological Polar Surface Area97.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity357
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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