Molecule

ID:78078

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂
Molecular Mass
187.03718
Exact Mass
185.97926023
Charge
0
InChI
InChI=1S/C6H7BrN2/c1-4-2-5(8)3-6(7)9-4/h2-3H,1H3,(H2,8,9)
InChIKey
GKNGDJAGDPAQHO-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(C)nc(c1)Br
Isomeric Smiles
n1c(cc(cc1C)N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.36255857
LogD (pH = 7.4)
1.0118419
Log P
1.0322922
Molar Refractivity
41.658
Polarizability
15.240725
Polar Surface Area
38.91
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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