Molecule
ID:94601
General Information
Molecular Formula
C₄H₆F₃NO₂
Molecular Mass
157.0911496
Exact Mass
157.0350631
Charge
0
InChI
InChI=1S/C4H6F3NO2/c1-3(8,2(9)10)4(5,6)7/h8H2,1H3,(H,9,10)
InChIKey
JBQBFDPQDFDHEC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(F)(F)F)(N)C
Isomeric Smiles
OC(=O)C(C)(N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
1.2650014
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.847556
LogD (pH = 7.4)
-2.9782841
Log P
-1.2154393
Molar Refractivity
25.9121
Polarizability
10.0062065
Polar Surface Area
63.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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