Molecule

ID:60401

General Information
Structure
MolImage
Molecular Formula
C₆H₉BrN₂
Molecular Mass
189.05306
Exact Mass
187.9949103
Charge
0
InChI
InChI=1S/C6H9BrN2/c1-2-3-6-8-4-5(7)9-6/h4H,2-3H2,1H3,(H,8,9)
InChIKey
QXVQJTAEJKKNGJ-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc(c[nH]1)Br
Isomeric Smiles
n1c(c[nH]c1CCC)Br
Calculated Properties
JChem
Acid pKa
12.325843
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.9156477
LogD (pH = 7.4)
1.562018
Log P
1.5920532
Molar Refractivity
40.0862
Polarizability
15.504236
Polar Surface Area
28.68
Rotatable Bonds
2
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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