Molecule

ID:24871

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrN₃O₄
Molecular Mass
250.00696
Exact Mass
248.93851762
Charge
0
InChI
InChI=1S/C5H4BrN3O4/c6-3-1-8(2-4(10)11)7-5(3)9(12)13/h1H,2H2,(H,10,11)
InChIKey
OONURMQHBLXJHD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(c(n1)[N+](=O)[O-])Br
Isomeric Smiles
c1(c(cn(n1)CC(=O)O)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
1.8278872
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.1117423
LogD (pH = 7.4)
-2.3432662
Log P
1.1822835
Molar Refractivity
56.307
Polarizability
16.731945
Polar Surface Area
100.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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