Molecule

ID:20022

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO
Molecular Mass
239.1932296
Exact Mass
239.05579854
Charge
0
InChI
InChI=1S/C12H8F3NO/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H,16H2
InChIKey
JYTGKQHEJMBCPR-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)N)Oc1ccc(cc1F)F
Isomeric Smiles
O(c1c(cc(cc1)F)N)c1c(cc(cc1)F)F
Calculated Properties
JChem
Acid pKa
19.075512
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0726583
LogD (pH = 7.4)
3.0727122
Log P
3.072713
Molar Refractivity
57.6484
Polarizability
20.940248
Polar Surface Area
35.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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