Molecule
ID:54385
General Information
Molecular Formula
C₉H₆FNO
Molecular Mass
163.1484432
Exact Mass
163.04334204
Charge
0
InChI
InChI=1S/C9H6FNO/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8H
InChIKey
KDBUXQMYUUDVDV-UHFFFAOYSA-N
Canonic Smiles
FC(C(=O)c1ccccc1)C#N
Isomeric Smiles
C(=O)(C(C#N)F)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.943031
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.657004
LogD (pH = 7.4)
1.6570039
Log P
1.657004
Molar Refractivity
41.4303
Polarizability
15.475785
Polar Surface Area
40.86
Rotatable Bonds
2
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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