Molecule
ID:96212
General Information
Molecular Formula
C₄H₄F₃NO₂
Molecular Mass
155.0752696
Exact Mass
155.01941303
Charge
0
InChI
InChI=1S/C4H4F3NO2/c5-4(6,7)3(9)1-2-8-10-3/h2,9H,1H2
InChIKey
CBDSQULSETVXPZ-UHFFFAOYSA-N
Canonic Smiles
FC(C1(O)CC=NO1)(F)F
Isomeric Smiles
O1C(C(F)(F)F)(CC=N1)O
Calculated Properties
JChem
Acid pKa
7.791018
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7666684
LogD (pH = 7.4)
0.62102044
Log P
0.7689996
Molar Refractivity
24.7502
Polarizability
9.373852
Polar Surface Area
41.82
Rotatable Bonds
1
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
No Data Available
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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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