Molecule

ID:39617

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NO₄S
Molecular Mass
299.38584
Exact Mass
299.11912916
Charge
0
InChI
InChI=1S/C14H21NO4S/c1-10(2)9-13(14(16)19-4)15-20(17,18)12-7-5-11(3)6-8-12/h5-8,10,13,15H,9H2,1-4H3
InChIKey
ZUVVLBGWTRIOFH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(NS(=O)(=O)c1ccc(cc1)C)CC(C)C
Isomeric Smiles
S(=O)(=O)(NC(C(=O)OC)CC(C)C)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
10.361561
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7631204
LogD (pH = 7.4)
2.7627056
Log P
2.763126
Molar Refractivity
77.175
Polarizability
31.048664
Polar Surface Area
72.47
Rotatable Bonds
6
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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