Molecule

ID:43243

General Information
Structure
Molecular Formula
C₉H₆FNO
Molecular Mass
163.1484432
Exact Mass
163.04334204
Charge
0
InChI
InChI=1S/C9H6FNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
InChIKey
WNDLOBWBYQHDQY-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccccc1F
Isomeric Smiles
c1ccc(c(c1)C(=O)CC#N)F
Calculated Properties
JChem
Acid pKa
7.942635
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6222097
LogD (pH = 7.4)
1.5144289
Log P
1.6237726
Molar Refractivity
42.0006
Polarizability
15.449528
Polar Surface Area
40.86
Rotatable Bonds
2
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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