Molecule

ID:121021

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₂S
Molecular Mass
175.24862
Exact Mass
175.06669966
Charge
0
InChI
InChI=1S/C7H13NO2S/c8-7(5-6(9)10)1-3-11-4-2-7/h1-5,8H2,(H,9,10)
InChIKey
AGEPUGUICFKKBP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1(N)CCSCC1
Isomeric Smiles
C(C(=O)O)C1(N)CCSCC1
Calculated Properties
JChem
Acid pKa
4.0531225
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.4092152
LogD (pH = 7.4)
-2.396922
Log P
-2.3970637
Molar Refractivity
45.0455
Polarizability
18.017801
Polar Surface Area
63.32
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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