Molecule
ID:73345
General Information
Molecular Formula
C₈H₇BrN₄
Molecular Mass
239.07198
Exact Mass
237.98540824
Charge
0
InChI
InChI=1S/C8H7BrN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13)
InChIKey
NPAVQJGHQXYNDS-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2cccc(c2c(n1)N)Br
Isomeric Smiles
n1c(nc(c2c(cccc12)Br)N)N
Calculated Properties
JChem
Acid pKa
16.631252
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.96705693
LogD (pH = 7.4)
1.775003
Log P
1.8092068
Molar Refractivity
56.0836
Polarizability
21.084682
Polar Surface Area
77.82
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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