Molecule

ID:100501

General Information
Structure
MolImage
Molecular Formula
C₉H₆FNO
Molecular Mass
163.1484432
Exact Mass
163.04334204
Charge
0
InChI
InChI=1S/C9H6FNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKey
UNGFCWRGMBVFAS-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cccc(c1)F
Isomeric Smiles
N#CCC(=O)c1cc(ccc1)F
Calculated Properties
JChem
Acid pKa
8.513397
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.623352
LogD (pH = 7.4)
1.591581
Log P
1.6237726
Molar Refractivity
42.0006
Polarizability
15.448126
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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