Molecule

ID:104156

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆ClNO₂S
Molecular Mass
213.72544
Exact Mass
213.05902744
Charge
0
InChI
InChI=1S/C7H15NO2S.ClH/c1-7(2,3)11-4-5(8)6(9)10;/h5H,4,8H2,1-3H3,(H,9,10);1H/t5-;/m0./s1
InChIKey
MHBMYFJKEBCMDR-JEDNCBNOSA-N
Canonic Smiles
N[C@H](C(=O)O)CSC(C)(C)C.Cl
Isomeric Smiles
Cl.CC(C)(C)SC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6759126
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6613312
LogD (pH = 7.4)
-1.6681944
Log P
-1.6611673
Molar Refractivity
46.8278
Polarizability
18.738203
Polar Surface Area
63.32
Rotatable Bonds
4
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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