Molecule

ID:4043

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₃S
Molecular Mass
177.22144
Exact Mass
177.04596422
Charge
0
InChI
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChIKey
PYUSHNKNPOHWEZ-YFKPBYRVSA-N
Canonic Smiles
CSCC[C@@H](C(=O)O)NC=O
Isomeric Smiles
N(C=O)[C@@H](CCSC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9277208
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7361294
LogD (pH = 7.4)
-3.3561876
Log P
-0.15713504
Molar Refractivity
42.5393
Polarizability
16.6649
Polar Surface Area
66.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.61
LOG S
-1.26
Solubility (Water)
9.75e+00 g/l
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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