Molecule
ID:52817
General Information
Molecular Formula
C₉H₅ClFN
Molecular Mass
181.5941032
Exact Mass
181.00945507
Charge
0
InChI
InChI=1S/C9H5ClFN/c10-6-4-5-12-8-3-1-2-7(11)9(6)8/h1-5H
InChIKey
DYIKKKLIBMNUEU-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc2c1c(Cl)ccn2
Isomeric Smiles
c1ccc2c(c1F)c(ccn2)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8755574
LogD (pH = 7.4)
2.8776207
Log P
2.8776472
Molar Refractivity
45.0005
Polarizability
18.476969
Polar Surface Area
12.89
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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