Molecule

ID:94599

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀F₃NO₂
Molecular Mass
197.1550096
Exact Mass
197.06636323
Charge
0
InChI
InChI=1S/C7H10F3NO2/c1-2-3-4-6(11,5(12)13)7(8,9)10/h2H,1,3-4,11H2,(H,12,13)
InChIKey
MLXADZMZFZNQRT-UHFFFAOYSA-N
Canonic Smiles
C=CCCC(C(F)(F)F)(C(=O)O)N
Isomeric Smiles
FC(F)(F)C(C(=O)O)(CCC=C)N
Calculated Properties
JChem
Acid pKa
1.8017255
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.30060524
LogD (pH = 7.4)
-1.722579
Log P
0.26028353
Molar Refractivity
39.6822
Polarizability
14.992207
Polar Surface Area
63.32
Rotatable Bonds
5
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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