Molecule

ID:61832

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂
Molecular Mass
187.03718
Exact Mass
185.97926023
Charge
0
InChI
InChI=1S/C6H7BrN2/c1-8-6-4-2-3-5(7)9-6/h2-4H,1H3,(H,8,9)
InChIKey
LYEPZCPAEZKSKN-UHFFFAOYSA-N
Canonic Smiles
CNc1cccc(n1)Br
Isomeric Smiles
c1c(nc(cc1)NC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7955171
LogD (pH = 7.4)
1.797064
Log P
1.7970837
Molar Refractivity
42.8734
Polarizability
15.312561
Polar Surface Area
24.92
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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