Molecule

ID:67545

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClNO₄S
Molecular Mass
221.61826
Exact Mass
220.95495629
Charge
0
InChI
InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H
InChIKey
JXRGUPLJCCDGKG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl
Isomeric Smiles
c1(ccc(cc1)[N+](=O)[O-])S(=O)(=O)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8595331
LogD (pH = 7.4)
1.8595331
Log P
1.8595331
Molar Refractivity
46.5727
Polarizability
18.456501
Polar Surface Area
77.28
Rotatable Bonds
2
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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