Molecule

ID:8992

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₂N
Molecular Mass
167.1553864
Exact Mass
167.05465567
Charge
0
InChI
InChI=1S/C9H7F2N/c1-6-2-3-7(4-5-12)9(11)8(6)10/h2-3H,4H2,1H3
InChIKey
PSKCXHODUFMOLE-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1F)F)C
Isomeric Smiles
c1c(c(c(c(c1)CC#N)F)F)C
Calculated Properties
JChem
Acid pKa
11.954165
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4677682
LogD (pH = 7.4)
2.467756
Log P
2.4677682
Molar Refractivity
41.8189
Polarizability
15.024244
Polar Surface Area
23.79
Rotatable Bonds
1
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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