Molecule

ID:84466

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₂S
Molecular Mass
175.24862
Exact Mass
175.06669966
Charge
0
InChI
InChI=1S/C7H13NO2S/c1-7(2,3)6(9)10-4-5(8)11/h4H2,1-3H3,(H2,8,11)
InChIKey
COULAOZTCJTHOX-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)OCC(=S)N
Isomeric Smiles
O(C(=O)C(C)(C)C)CC(=S)N
Calculated Properties
JChem
Acid pKa
11.043671
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.2701836
LogD (pH = 7.4)
1.2702761
Log P
1.2829951
Molar Refractivity
47.0129
Polarizability
18.960812
Polar Surface Area
52.32
Rotatable Bonds
4
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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