Molecule

ID:6788

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(7)3-9-6(4)8/h2-3H,1H3,(H2,8,9)
InChIKey
KBLGGRWUEVCNPY-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C)N
Isomeric Smiles
c1(cnc(c(c1)C)N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5166129
LogD (pH = 7.4)
1.7980365
Log P
1.8032789
Molar Refractivity
41.579
Polarizability
15.196105
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
No Data Available
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Molecule Details
References
Bioactivity
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