Molecule

ID:10191

General Information
Structure
MolImage
Molecular Formula
C₆H₄F₃NO₃
Molecular Mass
195.0960696
Exact Mass
195.01432765
Charge
0
InChI
InChI=1S/C6H4F3NO3/c1-2-10-3(5(11)12)4(13-2)6(7,8)9/h1H3,(H,11,12)
InChIKey
CPJRDBNLRNFKFI-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(c(o1)C(F)(F)F)C(=O)O
Isomeric Smiles
o1c(nc(c1C(F)(F)F)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.8051686
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8177208
LogD (pH = 7.4)
-2.3805175
Log P
0.8794848
Molar Refractivity
33.9435
Polarizability
12.283573
Polar Surface Area
63.33
Rotatable Bonds
2
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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