Molecule

ID:18453

General Information
Structure
MolImage
Molecular Formula
C₅H₃BrN₂O₃
Molecular Mass
218.99292
Exact Mass
217.93270397
Charge
0
InChI
InChI=1S/C5H3BrN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9)
InChIKey
WXRLCVUDLFFTFF-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)[N+](=O)[O-])O
Isomeric Smiles
c1(cnc(c(c1)[N+](=O)[O-])O)Br
Calculated Properties
JChem
Acid pKa
8.125393
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7541927
LogD (pH = 7.4)
1.6817489
Log P
1.7552024
Molar Refractivity
40.1388
Polarizability
15.165736
Polar Surface Area
76.26
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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