Molecule

ID:57536

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀BrN₃
Molecular Mass
204.0677
Exact Mass
203.00580934
Charge
0
InChI
InChI=1S/C6H10BrN3/c1-4(2)3-5-8-6(7)10-9-5/h4H,3H2,1-2H3,(H,8,9,10)
InChIKey
RJITVBCZEZOLIH-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1[nH]nc(n1)Br)C
Isomeric Smiles
c1(nc(n[nH]1)Br)CC(C)C
Calculated Properties
JChem
Acid pKa
8.464488
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2042327
LogD (pH = 7.4)
2.1697056
Log P
2.2047017
Molar Refractivity
45.2342
Polarizability
16.578608
Polar Surface Area
41.57
Rotatable Bonds
2
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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