Molecule

ID:67690

General Information
Structure
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-4-8-6-2-1-3-9-10(5)6/h1-4H
InChIKey
KJQVHOFAWISYDO-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2n1nccc2
Isomeric Smiles
c12cccnn1c(cn2)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1218237
LogD (pH = 7.4)
1.1220775
Log P
1.1220807
Molar Refractivity
51.1784
Polarizability
15.375122
Polar Surface Area
30.19
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
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Molecule Details
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References
Bioactivity
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