Molecule

ID:6523

General Information
Structure
MolImage
Molecular Formula
C₄H₆F₃NO₂
Molecular Mass
157.0911496
Exact Mass
157.0350631
Charge
0
InChI
InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)
InChIKey
AQPCXCOPDSEKQT-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)CC(F)(F)F
Isomeric Smiles
O=C(O)C(CC(F)(F)F)N
Calculated Properties
JChem
Acid pKa
1.3757613
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.4152656
LogD (pH = 7.4)
-2.4206355
Log P
-2.4152749
Molar Refractivity
25.6506
Polarizability
10.005599
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
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Molecule Details
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References
Bioactivity
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