Molecule

ID:103442

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂ClNO₂S
Molecular Mass
185.67228
Exact Mass
185.02772731
Charge
0
InChI
InChI=1S/C5H11NO2S.ClH/c1-5(2,9)3(6)4(7)8;/h3,9H,6H2,1-2H3,(H,7,8);1H/t3-;/m0./s1
InChIKey
CZDHUFYOXKHLME-DFWYDOINSA-N
Canonic Smiles
N[C@H](C(S)(C)C)C(=O)O.Cl
Isomeric Smiles
CC(C)([C@H](C(=O)O)N)S.Cl
Calculated Properties
JChem
Acid pKa
2.555553
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.1465738
LogD (pH = 7.4)
-2.1542492
Log P
-2.1465182
Molar Refractivity
37.225
Polarizability
15.067698
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
No Data Available
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Molecule Details
References
Bioactivity
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