Molecule

ID:94967

General Information
Structure
MolImage
Molecular Formula
C₇H₂F₈NO₃S
Molecular Mass
332.1479056
Exact Mass
331.96276469
Charge
0
InChI
InChI=1S/C6H2F5N.CHF3O3S/c7-1-2(8)4(10)6(12)5(11)3(1)9;2-1(3,4)8(5,6)7/h12H2;(H,5,6,7)
InChIKey
YFUMMJNKHHASQS-UHFFFAOYSA-N
Canonic Smiles
FC(S(=O)(=O)[O-])(F)F.Fc1c(F)c(F)c(c(c1F)[NH2+])F
Isomeric Smiles
Fc1c(c(c(c(c1[NH2+])F)F)F)F.S(=O)(=O)(C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
13.217694
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
1.8578296
LogD (pH = 7.4)
1.857829
Log P
1.8578296
Molar Refractivity
42.0712
Polarizability
11.021681
Polar Surface Area
27.64
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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