Molecule

ID:10126

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₃NO₃
Molecular Mass
207.1067696
Exact Mass
207.01432765
Charge
0
InChI
InChI=1S/C7H4F3NO3/c8-7(9,10)4-2-1-3(6(13)14)5(12)11-4/h1-2H,(H,11,12)(H,13,14)
InChIKey
JPOIZUVDMRHIIT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1O)C(F)(F)F
Isomeric Smiles
c1c(nc(c(c1)C(=O)O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4582152
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.58593804
LogD (pH = 7.4)
-0.76972526
Log P
2.6177473
Molar Refractivity
39.0534
Polarizability
14.03965
Polar Surface Area
70.42
Rotatable Bonds
2
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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