Molecule

ID:28621

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)4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)
InChIKey
VJHXFHCNOUEKQY-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2ccc(cc2[nH]c1=O)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc2[nH]c(=O)c(=O)[nH]c2cc1)Cl
Calculated Properties
JChem
Acid pKa
9.89991
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.577893
LogD (pH = 7.4)
0.5766064
Log P
0.5779094
Molar Refractivity
59.1294
Polarizability
21.96886
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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