Molecule

ID:69210

General Information
Structure
MolImage
Molecular Formula
C₉H₈FNO
Molecular Mass
165.1643232
Exact Mass
165.0589921
Charge
0
InChI
InChI=1S/C9H8FNO/c1-12-8-2-3-9(10)7(6-8)4-5-11/h2-3,6H,4H2,1H3
InChIKey
QSPYWCDXOCAMGL-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(OC)ccc1F
Isomeric Smiles
C(c1c(ccc(c1)OC)F)C#N
Calculated Properties
JChem
Acid pKa
12.056956
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6539736
LogD (pH = 7.4)
1.653964
Log P
1.6539737
Molar Refractivity
43.0245
Polarizability
16.056711
Polar Surface Area
33.02
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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