Molecule

ID:76997

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₃S
Molecular Mass
179.23732
Exact Mass
179.06161428
Charge
0
InChI
InChI=1S/C6H13NO3S/c1-11-3-2-6(7,4-8)5(9)10/h8H,2-4,7H2,1H3,(H,9,10)
InChIKey
UZHHLIJYFWTCBI-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)(CO)N
Isomeric Smiles
NC(CO)(C(=O)O)CCSC
Calculated Properties
JChem
Acid pKa
2.2932408
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.8034828
LogD (pH = 7.4)
-2.8094401
Log P
-2.8035011
Molar Refractivity
43.843
Polarizability
17.566021
Polar Surface Area
83.55
Rotatable Bonds
5
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
No Data Available
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Molecule Details
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References
Bioactivity
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