Molecule

ID:39629

General Information
Structure
Molecular Formula
C₉H₁₀ClNO₄S
Molecular Mass
263.698
Exact Mass
263.00190649
Charge
0
InChI
InChI=1S/C9H10ClNO4S/c1-6(9(12)13)11-16(14,15)8-5-3-2-4-7(8)10/h2-6,11H,1H3,(H,12,13)
InChIKey
KLBAFJQIONZMRJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NS(=O)(=O)c1ccccc1Cl)C
Isomeric Smiles
S(=O)(=O)(c1c(Cl)cccc1)NC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.8185084
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1711171
LogD (pH = 7.4)
-2.0467708
Log P
1.4537449
Molar Refractivity
58.4959
Polarizability
23.710405
Polar Surface Area
83.47
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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