Molecule

ID:9045

General Information
Structure
Molecular Formula
C₇H₅F₂NO
Molecular Mass
157.1175064
Exact Mass
157.03392023
Charge
0
InChI
InChI=1S/C7H5F2NO/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
InChIKey
KTXFXDMDYZIXSJ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)C(=O)N
Isomeric Smiles
c1c(cc(c(c1)C(=O)N)F)F
Calculated Properties
JChem
Acid pKa
12.620811
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.1092899
LogD (pH = 7.4)
1.1092923
Log P
1.10929
Molar Refractivity
35.5692
Polarizability
12.707196
Polar Surface Area
43.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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