Molecule

ID:39795

General Information
Structure
Molecular Formula
C₉H₈F₃NO₂
Molecular Mass
219.1605296
Exact Mass
219.05071316
Charge
0
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)6-3-1-2-5(4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
InChIKey
SRHNOGZIXICHOU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cccc(c1)C(F)(F)F)N
Isomeric Smiles
c1ccc(cc1C(C(=O)O)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
1.584948
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.59552264
LogD (pH = 7.4)
-0.61345184
Log P
-0.5954571
Molar Refractivity
46.335
Polarizability
17.340616
Polar Surface Area
63.32
Rotatable Bonds
3
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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