Molecule

ID:31995

General Information
Structure
MolImage
Molecular Formula
C₆H₉BrN₂
Molecular Mass
189.05306
Exact Mass
187.9949103
Charge
0
InChI
InChI=1S/C6H9BrN2/c1-3-9-5(2)6(7)4-8-9/h4H,3H2,1-2H3
InChIKey
WTWRJJVWOLSSTM-UHFFFAOYSA-N
Canonic Smiles
Cc1c(Br)cnn1CC
Isomeric Smiles
n1n(c(c(c1)Br)C)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.7261509
LogD (pH = 7.4)
1.7262268
Log P
1.7262278
Molar Refractivity
52.4825
Polarizability
15.389349
Polar Surface Area
17.82
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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