Molecule
ID:69561
General Information
Molecular Formula
C₉H₅FN₂
Molecular Mass
160.1478032
Exact Mass
160.04367639
Charge
0
InChI
InChI=1S/C9H5FN2/c10-9-2-1-7(3-4-11)5-8(9)6-12/h1-2,5H,3H2
InChIKey
KRNCZBBJZSYHMX-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1)C#N)F
Isomeric Smiles
C(c1cc(c(cc1)F)C#N)C#N
Calculated Properties
JChem
Acid pKa
13.249547
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6677411
LogD (pH = 7.4)
1.6677405
Log P
1.6677411
Molar Refractivity
42.2829
Polarizability
15.366038
Polar Surface Area
47.58
Rotatable Bonds
1
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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