Molecule

ID:65880

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₄
Molecular Mass
213.0347
Exact Mass
211.96975818
Charge
0
InChI
InChI=1S/C6H5BrN4/c7-4-1-2-11-5(4)6(8)9-3-10-11/h1-3H,(H2,8,9,10)
InChIKey
UKQXPHHOTNGTKE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccn2c1c(N)ncn2
Isomeric Smiles
n12c(c(ncn1)N)c(cc2)Br
Calculated Properties
JChem
Acid pKa
18.994743
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2802794
LogD (pH = 7.4)
1.3309436
Log P
1.3316293
Molar Refractivity
57.4358
Polarizability
17.104855
Polar Surface Area
56.21
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
No Data Available
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Molecule Details
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References
Bioactivity
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