Molecule
ID:98648
General Information
Molecular Formula
C₉H₈FN
Molecular Mass
149.1649232
Exact Mass
149.06407748
Charge
0
InChI
InChI=1S/C9H8FN/c1-7-4-8(2-3-11)6-9(10)5-7/h4-6H,2H2,1H3
InChIKey
YFJTYGYGDNXMML-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(C)cc(c1)F
Isomeric Smiles
N#CCc1cc(cc(c1)C)F
Calculated Properties
JChem
Acid pKa
13.715765
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3250663
LogD (pH = 7.4)
2.325066
Log P
2.3250663
Molar Refractivity
41.6025
Polarizability
15.272212
Polar Surface Area
23.79
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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