Molecule

ID:9628

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₂NO
Molecular Mass
183.1547864
Exact Mass
183.04957029
Charge
0
InChI
InChI=1S/C9H7F2NO/c10-9(11)13-8-3-1-7(2-4-8)5-6-12/h1-4,9H,5H2
InChIKey
LSFWUQCOTXRZHH-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)OC(F)F
Isomeric Smiles
c1c(ccc(c1)CC#N)OC(F)F
Calculated Properties
JChem
Acid pKa
14.126107
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.43803
LogD (pH = 7.4)
2.4380298
Log P
2.43803
Molar Refractivity
42.817
Polarizability
15.906566
Polar Surface Area
33.02
Rotatable Bonds
3
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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