Molecule

ID:16266

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₂
Molecular Mass
202.00546
Exact Mass
200.94254037
Charge
0
InChI
InChI=1S/C6H4BrNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
InChIKey
MMWNKXIFVYQOTK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1Br
Isomeric Smiles
c1cnc(c(c1)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.6199293
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4889707
LogD (pH = 7.4)
-1.94865
Log P
1.3874309
Molar Refractivity
39.6223
Polarizability
14.873933
Polar Surface Area
50.19
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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