Molecule

ID:100162

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrFN₂
Molecular Mass
241.0597432
Exact Mass
239.96983842
Charge
0
InChI
InChI=1S/C9H6BrFN2/c10-7-5-12-13(6-7)9-3-1-8(11)2-4-9/h1-6H
InChIKey
OAIFXEHOEQLJIP-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1ncc(c1)Br
Isomeric Smiles
n1(c2ccc(cc2)F)ncc(c1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.970509
LogD (pH = 7.4)
2.9705188
Log P
2.9705188
Molar Refractivity
52.2589
Polarizability
19.930468
Polar Surface Area
17.82
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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