Molecule

ID:66835

General Information
Structure
MolImage
Molecular Formula
C₄H₃BrN₂O
Molecular Mass
174.98342
Exact Mass
173.94287473
Charge
0
InChI
InChI=1S/C4H3BrN2O/c5-3-1-7-4(8)2-6-3/h1-2H,(H,7,8)
InChIKey
ITTXBHQAWOFJAI-UHFFFAOYSA-N
Canonic Smiles
Oc1ncc(nc1)Br
Isomeric Smiles
c1(cnc(cn1)O)Br
Calculated Properties
JChem
Acid pKa
9.9837265
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.80305374
LogD (pH = 7.4)
0.80195284
Log P
0.8030678
Molar Refractivity
32.5036
Polarizability
12.288482
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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