Molecule
ID:44133
General Information
Molecular Formula
C₅H₄BrNO₂
Molecular Mass
189.99476
Exact Mass
188.94254037
Charge
0
InChI
InChI=1S/C5H4BrNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
InChIKey
YUWKEVJEMKKVGQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(c[nH]1)Br
Isomeric Smiles
c1(cc(c[nH]1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5970337
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.49875244
LogD (pH = 7.4)
-1.944605
Log P
1.3994666
Molar Refractivity
35.5733
Polarizability
13.486626
Polar Surface Area
53.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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