Molecule

ID:10839

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₄S
Molecular Mass
347.42864
Exact Mass
347.11912916
Charge
0
InChI
InChI=1S/C18H21NO4S/c1-14-8-10-17(11-9-14)24(22,23)19(12-15(2)18(20)21)13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,20,21)
InChIKey
KGGQQAQHEMCAKI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)C
Isomeric Smiles
S(=O)(=O)(N(CC(C(=O)O)C)Cc1ccccc1)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.8104513
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8304037
LogD (pH = 7.4)
0.2649538
Log P
3.5225055
Molar Refractivity
93.0216
Polarizability
36.68332
Polar Surface Area
74.68
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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