Molecule

ID:77143

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₄S
Molecular Mass
247.31128
Exact Mass
247.08782903
Charge
0
InChI
InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKey
CTDIKDIZNAGMFK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSCCN1C(=O)OC(C)(C)C
Isomeric Smiles
N1(CCSCC1C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.9012456
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.46308166
LogD (pH = 7.4)
-2.0715342
Log P
1.141413
Molar Refractivity
60.8785
Polarizability
23.996986
Polar Surface Area
66.84
Rotatable Bonds
3
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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