Molecule

ID:50980

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₃
Molecular Mass
221.1333496
Exact Mass
221.02997772
Charge
0
InChI
InChI=1S/C8H6F3NO3/c1-15-6-5(7(13)14)4(2-3-12-6)8(9,10)11/h2-3H,1H3,(H,13,14)
InChIKey
IVGQUVMWYGVJHX-UHFFFAOYSA-N
Canonic Smiles
COc1nccc(c1C(=O)O)C(F)(F)F
Isomeric Smiles
c1(c(C(F)(F)F)ccnc1OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3176723
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.51833314
LogD (pH = 7.4)
-1.2233282
Log P
1.7277911
Molar Refractivity
43.9077
Polarizability
15.8488
Polar Surface Area
59.42
Rotatable Bonds
3
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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