Molecule

ID:67930

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O₂
Molecular Mass
205.0094
Exact Mass
203.95343941
Charge
0
InChI
InChI=1S/C5H5BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)
InChIKey
HEAXNUZNYDEXFG-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(C)c(c(n1)O)Br
Isomeric Smiles
c1(nc(c(c(n1)C)Br)O)O
Calculated Properties
JChem
Acid pKa
11.622349
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6159707
LogD (pH = 7.4)
1.6159455
Log P
1.6159712
Molar Refractivity
39.1579
Polarizability
14.691989
Polar Surface Area
66.24
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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