Molecule

ID:79028

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₄S
Molecular Mass
319.80432
Exact Mass
319.06450674
Charge
0
InChI
InChI=1S/C13H18ClNO4S/c1-2-19-13(16)11-5-7-12(8-6-11)15-20(17,18)10-4-3-9-14/h5-8,15H,2-4,9-10H2,1H3
InChIKey
AHGHRVWLVJEKRP-UHFFFAOYSA-N
Canonic Smiles
ClCCCCS(=O)(=O)Nc1ccc(cc1)C(=O)OCC
Isomeric Smiles
S(=O)(=O)(Nc1ccc(cc1)C(=O)OCC)CCCCCl
Calculated Properties
JChem
Acid pKa
8.612316
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1003745
LogD (pH = 7.4)
2.0778472
Log P
2.1006713
Molar Refractivity
78.4922
Polarizability
31.16536
Polar Surface Area
72.47
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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