Molecule

ID:61617

General Information
Structure
MolImage
Molecular Formula
C₄H₃BrN₂O
Molecular Mass
174.98342
Exact Mass
173.94287473
Charge
0
InChI
InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
InChIKey
VTUDATOSQGYWML-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1)O
Isomeric Smiles
c1(cnc(nc1)O)Br
Calculated Properties
JChem
Acid pKa
12.587409
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1937088
LogD (pH = 7.4)
1.193706
Log P
1.1937088
Molar Refractivity
32.272
Polarizability
12.248528
Polar Surface Area
46.01
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
No Data Available
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Molecule Details
References
Bioactivity
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