Molecule

ID:94079

General Information
Structure
MolImage
Molecular Formula
C₇H₇F₃N₂O₄
Molecular Mass
240.1366896
Exact Mass
240.03579137
Charge
0
InChI
InChI=1S/C7H3F3N2O2.2H2O/c8-7(9,10)4-1-5(13)12-6(14)3(4)2-11;;/h1H,(H2,12,13,14);2*1H2
InChIKey
QRYPSVHSUBAFFY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(cc1C(F)(F)F)O.O.O
Isomeric Smiles
n1c(c(c(cc1O)C(F)(F)F)C#N)O.O.O
Calculated Properties
JChem
Acid pKa
9.339879
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0712407
LogD (pH = 7.4)
2.0664103
Log P
2.0713024
Molar Refractivity
40.1852
Polarizability
14.0674
Polar Surface Area
77.14
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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