Molecule

ID:96841

General Information
Structure
Molecular Formula
C₉H₆BrFN₂
Molecular Mass
241.0597432
Exact Mass
239.96983842
Charge
0
InChI
InChI=1S/C9H6BrFN2/c10-7-5-12-13(6-7)9-4-2-1-3-8(9)11/h1-6H
InChIKey
OHWIDXFFPCMKLX-UHFFFAOYSA-N
Canonic Smiles
Brc1cnn(c1)c1ccccc1F
Isomeric Smiles
n1(c2c(cccc2)F)ncc(c1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9705098
LogD (pH = 7.4)
2.9705188
Log P
2.9705188
Molar Refractivity
52.2589
Polarizability
19.937435
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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