Molecule

ID:38875

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₄S
Molecular Mass
235.30058
Exact Mass
235.08782903
Charge
0
InChI
InChI=1S/C9H17NO4S/c1-9(2,3)14-8(13)10-6(5-15-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKey
WFDQTEFRLDDJAM-LURJTMIESA-N
Canonic Smiles
CSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
[C@H](CSC)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.9853702
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.17458549
LogD (pH = 7.4)
-1.818454
Log P
1.3489473
Molar Refractivity
57.7476
Polarizability
22.879427
Polar Surface Area
75.63
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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