Molecule

ID:98704

General Information
Structure
MolImage
Molecular Formula
C₅H₅F₃N₂O₂
Molecular Mass
182.1006096
Exact Mass
182.03031207
Charge
0
InChI
InChI=1S/C5H5F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h2H,1H2,(H2,9,10,11,12)
InChIKey
ACYJXCFDMOGNSM-UHFFFAOYSA-N
Canonic Smiles
O=C1NCC(C(=O)N1)C(F)(F)F
Isomeric Smiles
N1CC(C(=O)NC1=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.17099
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.30671233
LogD (pH = 7.4)
-0.37318277
Log P
-0.30579436
Molar Refractivity
31.2525
Polarizability
11.596055
Polar Surface Area
58.2
Rotatable Bonds
1
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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