Molecule

ID:52291

General Information
Structure
Molecular Formula
C₈H₇BrN₄
Molecular Mass
239.07198
Exact Mass
237.98540824
Charge
0
InChI
InChI=1S/C8H7BrN4/c1-5-2-3-6(7(9)4-5)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
InChIKey
BPORZXGZZWMOSR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Br)c1nnn[nH]1
Isomeric Smiles
[nH]1nnnc1c1c(cc(cc1)C)Br
Calculated Properties
JChem
Acid pKa
4.1938467
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3834561
LogD (pH = 7.4)
0.93487823
Log P
2.53598
Molar Refractivity
66.0842
Polarizability
20.265165
Polar Surface Area
54.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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