Molecule

ID:17449

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₄S
Molecular Mass
260.6543
Exact Mass
259.96585533
Charge
0
InChI
InChI=1S/C8H5ClN2O4S/c9-16(14,15)4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
InChIKey
LEFXQSDJQGOMPS-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c([nH]1)ccc(c2)S(=O)(=O)Cl
Isomeric Smiles
c12c([nH]c(=O)[nH]c2=O)ccc(c1)S(=O)(=O)Cl
Calculated Properties
JChem
Acid pKa
9.276032
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3431787
LogD (pH = 7.4)
1.3375801
Log P
1.3432506
Molar Refractivity
57.9703
Polarizability
21.783924
Polar Surface Area
92.34
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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