Molecule

ID:98506

General Information
Structure
MolImage
Molecular Formula
C₇H₇F₂NO
Molecular Mass
159.1333864
Exact Mass
159.04957029
Charge
0
InChI
InChI=1S/C7H7F2NO/c1-11-5-3-2-4(8)7(10)6(5)9/h2-3H,10H2,1H3
InChIKey
XVLHUQRLEPQGDI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1F)N)F
Isomeric Smiles
Nc1c(ccc(c1F)OC)F
Calculated Properties
JChem
Acid pKa
14.149463
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2720525
LogD (pH = 7.4)
1.2720524
Log P
1.2720525
Molar Refractivity
37.6544
Polarizability
13.483031
Polar Surface Area
35.25
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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