Molecule

ID:35752

General Information
Structure
Molecular Formula
C₆H₅BrN₄
Molecular Mass
213.0347
Exact Mass
211.96975818
Charge
0
InChI
InChI=1S/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,(H4,9,10,11)
InChIKey
NKXPRYBNUGINBZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)cc(nc1Br)N
Isomeric Smiles
c1(c(nc(cc1N)N)Br)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5193015
LogD (pH = 7.4)
0.5225088
Log P
0.52254987
Molar Refractivity
47.802
Polarizability
16.565945
Polar Surface Area
88.72
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
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Molecule Details
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References
Bioactivity
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