Molecule

ID:63948

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₄
Molecular Mass
213.0347
Exact Mass
211.96975818
Charge
0
InChI
InChI=1S/C6H5BrN4/c7-5-2-1-4-6(8)9-3-10-11(4)5/h1-3H,(H2,8,9,10)
InChIKey
YGCJBESZJIGDMP-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnn2c1ccc2Br
Isomeric Smiles
c12n(c(Br)cc1)ncnc2N
Calculated Properties
JChem
Acid pKa
19.663403
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0134099
LogD (pH = 7.4)
1.0317459
Log P
1.0319848
Molar Refractivity
57.2178
Polarizability
17.144299
Polar Surface Area
56.21
Rotatable Bonds
0
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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