Molecule

ID:22389

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₅S
Molecular Mass
251.64424
Exact Mass
250.96552098
Charge
0
InChI
InChI=1S/C7H6ClNO5S/c1-14-6-4-5(9(10)11)2-3-7(6)15(8,12)13/h2-4H,1H3
InChIKey
QECYXMKYZQXEHM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1S(=O)(=O)Cl)[N+](=O)[O-]
Isomeric Smiles
c1(cc(c(cc1)S(=O)(=O)Cl)OC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.7018617
LogD (pH = 7.4)
1.7018617
Log P
1.7018617
Molar Refractivity
53.0359
Polarizability
21.024427
Polar Surface Area
86.51
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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