Molecule

ID:90058

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂
Molecular Mass
187.03718
Exact Mass
185.97926023
Charge
0
InChI
InChI=1S/C6H7BrN2/c1-4-6(7)5(2)9-3-8-4/h3H,1-2H3
InChIKey
WDMWXYZJJVYMHE-UHFFFAOYSA-N
Canonic Smiles
Cc1ncnc(c1Br)C
Isomeric Smiles
n1cnc(c(c1C)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0805634
LogD (pH = 7.4)
1.08122
Log P
1.0812284
Molar Refractivity
39.5281
Polarizability
14.963175
Polar Surface Area
25.78
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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