Molecule

ID:97147

General Information
Structure
Molecular Formula
C₉H₇BrFN₃
Molecular Mass
256.0743832
Exact Mass
254.98073746
Charge
0
InChI
InChI=1S/C9H7BrFN3/c10-8-12-9(11)14(13-8)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
MUYAKFNLCJMPDH-UHFFFAOYSA-N
Canonic Smiles
Fc1nc(nn1Cc1ccccc1)Br
Isomeric Smiles
n1c(nc(n1Cc1ccccc1)F)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1240876
LogD (pH = 7.4)
3.1240876
Log P
3.1240876
Molar Refractivity
67.2365
Polarizability
20.374674
Polar Surface Area
30.71
Rotatable Bonds
2
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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