Molecule

ID:89152

General Information
Structure
Molecular Formula
C₁₃H₁₆ClNO₄S
Molecular Mass
317.78844
Exact Mass
317.04885668
Charge
0
InChI
InChI=1S/C13H16ClNO4S/c14-20(17,18)12-6-8-15(9-7-12)13(16)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKey
HEGCWAOVTPVFBJ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)S(=O)(=O)Cl)OCc1ccccc1
Isomeric Smiles
N1(CCC(S(=O)(=O)Cl)CC1)C(=O)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7068659
LogD (pH = 7.4)
1.7068659
Log P
1.7068659
Molar Refractivity
76.3093
Polarizability
30.547512
Polar Surface Area
63.68
Rotatable Bonds
4
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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