Molecule

ID:94749

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂F₆O₆S
Molecular Mass
364.1746992
Exact Mass
363.9476281
Charge
0
InChI
InChI=1S/C10H2F6O6S/c11-9(12,13)5-6(10(14,15)16)22-2-1(21-5)3(7(17)18)23-4(2)8(19)20/h(H,17,18)(H,19,20)
InChIKey
MDSMPXPEPBNWFB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(c2c1OC(=C(O2)C(F)(F)F)C(F)(F)F)C(=O)O
Isomeric Smiles
O1C(=C(Oc2c(sc(c12)C(=O)O)C(=O)O)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.6613507
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.72906893
LogD (pH = 7.4)
-4.011066
Log P
2.262185
Molar Refractivity
60.6206
Polarizability
21.625399
Polar Surface Area
93.06
Rotatable Bonds
4
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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