Molecule
ID:64965
General Information
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-1-2-8-6-4(5)3-9-10-6/h1-3H,(H,8,9,10)
InChIKey
JVFQAGXECPOKFX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccnc2c1cn[nH]2
Isomeric Smiles
c1cnc2[nH]ncc2c1Br
Calculated Properties
JChem
Acid pKa
10.166633
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2148218
LogD (pH = 7.4)
1.2141252
Log P
1.21485
Molar Refractivity
41.4916
Polarizability
15.944204
Polar Surface Area
41.57
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
No Data Available
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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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