Molecule

ID:59922

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₄S₂
Molecular Mass
332.78316
Exact Mass
331.96922646
Charge
0
InChI
InChI=1S/C11H9ClN2O4S2/c1-6-9(10(15)16)19-11(13-6)14-20(17,18)8-4-2-7(12)3-5-8/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKey
CFIXWXTUYNTTHT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)S(=O)(=O)Nc1nc(c(s1)C(=O)O)C
Isomeric Smiles
S(=O)(=O)(Nc1nc(c(s1)C(=O)O)C)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.1051137
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.053846717
LogD (pH = 7.4)
-1.6528835
Log P
2.329391
Molar Refractivity
74.0085
Polarizability
29.212006
Polar Surface Area
96.36
Rotatable Bonds
3
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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