Molecule

ID:50538

General Information
Structure
MolImage
Molecular Formula
C₅H₃BrN₂O₃
Molecular Mass
218.99292
Exact Mass
217.93270397
Charge
0
InChI
InChI=1S/C5H3BrN2O3/c6-3-1-7-2-4(5(3)9)8(10)11/h1-2H,(H,7,9)
InChIKey
IIIJPRRVYYWKQW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cncc(c1O)Br
Isomeric Smiles
c1(cncc(c1O)[N+](=O)[O-])Br
Calculated Properties
JChem
Acid pKa
5.940515
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0311112
LogD (pH = 7.4)
-0.040894523
Log P
1.1607449
Molar Refractivity
39.8253
Polarizability
15.167031
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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