Molecule

ID:136039

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₃S
Molecular Mass
192.24067484
Exact Mass
192.06496912
Charge
0
InChI
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1/i7+1
InChIKey
XUYPXLNMDZIRQH-MHLRSXGLSA-N
Canonic Smiles
CSCC[C@@H]([13C](=O)O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@@H](CCSC)[13C](=O)O
Calculated Properties
JChem
Acid pKa
4.0236344
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5952438
LogD (pH = 7.4)
-3.2537951
Log P
-0.10843633
Molar Refractivity
47.0298
Polarizability
18.485888
Polar Surface Area
66.4
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
References
Bioactivity
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