Molecule

ID:65492

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂
Molecular Mass
187.03718
Exact Mass
185.97926023
Charge
0
InChI
InChI=1S/C6H7BrN2/c1-4-2-3-9-6(7)5(4)8/h2-3H,8H2,1H3
InChIKey
RQGNAHOAQQVKDE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccnc(c1N)Br
Isomeric Smiles
c1(c(c(ccn1)C)N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4135526
LogD (pH = 7.4)
1.4143335
Log P
1.4143435
Molar Refractivity
42.1077
Polarizability
15.247772
Polar Surface Area
38.91
Rotatable Bonds
0
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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