Molecule

ID:77488

General Information
Structure
Molecular Formula
C₆H₇BrN₂
Molecular Mass
187.03718
Exact Mass
185.97926023
Charge
0
InChI
InChI=1S/C6H7BrN2/c7-6-1-5(2-8)3-9-4-6/h1,3-4H,2,8H2
InChIKey
OQUHYNMITHDQLD-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(Br)cnc1
Isomeric Smiles
n1cc(cc(c1)Br)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.2714171
LogD (pH = 7.4)
-1.0064793
Log P
0.65009445
Molar Refractivity
39.9973
Polarizability
15.608739
Polar Surface Area
38.91
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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