Molecule

ID:51548

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃O
Molecular Mass
240.05674
Exact Mass
238.96942383
Charge
0
InChI
InChI=1S/C8H6BrN3O/c1-4-11-6-2-5(9)3-10-7(6)8(13)12-4/h2-3H,1H3,(H,11,12,13)
InChIKey
SUAHOXUNIGVBOJ-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)nc(nc2O)C
Isomeric Smiles
c1(cnc2c(c1)nc(nc2O)C)Br
Calculated Properties
JChem
Acid pKa
11.759652
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2147193
LogD (pH = 7.4)
2.2147036
Log P
2.214722
Molar Refractivity
50.8132
Polarizability
20.365795
Polar Surface Area
58.9
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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