Molecule

ID:66819

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃BrN₄
Molecular Mass
245.11962
Exact Mass
244.03235844
Charge
0
InChI
InChI=1S/C8H13BrN4/c1-3-13(4-2)8-7(10)11-5-6(9)12-8/h5H,3-4H2,1-2H3,(H2,10,11)
InChIKey
UPBXLNNIEQKSAK-UHFFFAOYSA-N
Canonic Smiles
CCN(c1nc(Br)cnc1N)CC
Isomeric Smiles
c1(c(nc(cn1)Br)N(CC)CC)N
Calculated Properties
JChem
Acid pKa
19.533089
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.693768
LogD (pH = 7.4)
1.6938238
Log P
1.6938245
Molar Refractivity
59.4624
Polarizability
21.108437
Polar Surface Area
55.04
Rotatable Bonds
3
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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