Molecule

ID:39120

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₄S
Molecular Mass
247.31128
Exact Mass
247.08782903
Charge
0
InChI
InChI=1S/C10H17NO4S/c1-6-11(7(5-16-6)8(12)13)9(14)15-10(2,3)4/h6-7H,5H2,1-4H3,(H,12,13)/t6?,7-/m1/s1
InChIKey
IGLUKFNPDYXRDD-COBSHVIPSA-N
Canonic Smiles
OC(=O)[C@H]1CSC(N1C(=O)OC(C)(C)C)C
Isomeric Smiles
S1C(N([C@H](C1)C(=O)O)C(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
3.8851516
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.26731694
LogD (pH = 7.4)
-1.8685058
Log P
1.3526933
Molar Refractivity
60.5681
Polarizability
24.002377
Polar Surface Area
66.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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