Molecule

ID:69927

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₄S
Molecular Mass
319.37548
Exact Mass
319.08782903
Charge
0
InChI
InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKey
CGRCVIZBNRUWLY-HNNXBMFYSA-N
Canonic Smiles
OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
Isomeric Smiles
C(=O)([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)O
Calculated Properties
JChem
Acid pKa
3.4010522
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.93287545
LogD (pH = 7.4)
-0.3835887
Log P
3.019448
Molar Refractivity
83.3513
Polarizability
33.01164
Polar Surface Area
83.47
Rotatable Bonds
5
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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