Molecule

ID:99958

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClF₃NO₅S₂
Molecular Mass
341.7123896
Exact Mass
340.94062667
Charge
0
InChI
InChI=1S/C6H6ClNO2S.CHF3O3S/c7-11(9,10)5-6-3-1-2-4-8-6;2-1(3,4)8(5,6)7/h1-4H,5H2;(H,5,6,7)
InChIKey
ZGCMKSDMUWYUSY-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)C(F)(F)F.ClS(=O)(=O)Cc1ccccn1
Isomeric Smiles
n1c(cccc1)CS(=O)(=O)Cl.S(=O)(=O)(C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
17.13818
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8497227
LogD (pH = 7.4)
0.8498612
Log P
0.849863
Molar Refractivity
42.4081
Polarizability
17.42484
Polar Surface Area
47.03
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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