Molecular Details
DICL_CP_0308181
- 5-nitrofuran-2-carboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308181
PubChem CID
Molecular Formula
C5H3NO5 Molecular Weight
157.081 g/mol
Synonyms/Alias
[5-NITRO-2-FUROIC ACID; 645-12-5; 5-Nitrofuran-2-carboxylic acid; Nitrofurate; 5-Nitrofuroic acid; 5-Nitro-2-furancarboxylic Acid; 2-Furoic acid; 5-nitro-; 2-Furancarboxylic acid; 5-nitro-; 5-Nitrofur...
InChI Key
IODMEDPPCXSFLD-UHFFFAOYSA-N
InChI
InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)
IUPAC Name
5-nitrofuran-2-carboxylic acid
CAS Number
1874-23-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
14 14 0 0 0 0 0 0 0 0999 V2000
0.2509 -1.2616 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7903 -0.1069 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 0.722...
Experimental Data
Activity Data
Target Ion Channel
Aquaporin-1
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 1200 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
−110 to 60 mV mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
11
Rotatable Bonds
2
logP
0.886
Complexity
32.3217
TPSA (Ų)
93.58
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
1