Molecule

ID:66816

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₄
Molecular Mass
243.10374
Exact Mass
242.01670837
Charge
0
InChI
InChI=1S/C8H11BrN4/c9-6-5-11-7(10)8(12-6)13-3-1-2-4-13/h5H,1-4H2,(H2,10,11)
InChIKey
RCWRLQVEMFYPQJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(nc1N1CCCC1)Br
Isomeric Smiles
c1(c(nc(cn1)Br)N1CCCC1)N
Calculated Properties
JChem
Acid pKa
19.528702
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3859497
LogD (pH = 7.4)
1.3860053
Log P
1.386006
Molar Refractivity
57.5062
Polarizability
20.413979
Polar Surface Area
55.04
Rotatable Bonds
1
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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