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Compound FL0082

CAT: 0931-FL0082-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-FL0082-02Size:2 mg
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CAS Number
69195-96-6
Bioactivity
Compound FL0082, with CAS No. 69195-96-6, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound FL0082 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
OC(=O)c1ncn(Cc2ccccc2)c1[N+]([O-])=O
Molecular Formula
C11H9N3O4
Molecular Weight
247.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-Benzyl-5-nitro-1H-imidazole-4-carboxylic acid
CAS Number69195-96-6
PubChem CID11139444
IUPAC Name1-benzyl-5-nitroimidazole-4-carboxylic acid
Molecular FormulaC11H9N3O4
Molecular Weight247.21
XLogP1.6
Topological Polar Surface Area101
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity325
SMILES
C1=CC=C(C=C1)CN2C=NC(=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H9N3O4/c15-11(16)9-10(14(17)18)13(7-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)
InChIKey
AOEZXACMKKLMIY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Benzyl-5-nitro-1H-imidazole-4-carboxylic acid
CAS: 69195-96-6
CID: 11139444
Formula: C11H9N3O4
MW: 247.21
Interactive 3D Structure
Loading 3D structure...
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Computed Properties
PropertyValue
Molecular Weight247.21
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass247.05930578
Monoisotopic Mass247.05930578
Topological Polar Surface Area101 Ų
Heavy Atom Count18
Formal Charge0
Complexity325
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

Related Products

CatalogName
FL0072-01Compound FL0072
FL0092-01Compound FL0092
FL0080-01Compound FL0080
FL0002-01Compound FL0002
FL0088-01Compound FL0088
FL0185-01Compound FL0185
FL0030-01Compound FL0030
FL0280-01Compound FL0280
FL0183-01Compound FL0183
FL0023-01Compound FL0023

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