Molecule

ID:2610

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₄S
Molecular Mass
193.22084
Exact Mass
193.04087884
Charge
0
InChI
InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
InChIKey
LWQBAQJPCYBWJQ-BYPYZUCNSA-N
Canonic Smiles
CSCC[C@@H](C(=O)O)NC(=O)O
Isomeric Smiles
N([C@@H](CCSC)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4845755
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.9052925
LogD (pH = 7.4)
-6.047811
Log P
0.36496076
Molar Refractivity
43.8843
Polarizability
17.194649
Polar Surface Area
86.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.03
LOG S
-1.44
Solubility (Water)
7.08e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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