Molecule

ID:2696

General Information
Structure
MolImage
Molecular Formula
C₅H₁₀N₂O₃S
Molecular Mass
178.2095
Exact Mass
178.04121319
Charge
0
InChI
InChI=1S/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
InChIKey
VFKYKPOTSJWPIU-VKHMYHEASA-N
Canonic Smiles
NC(=O)CSC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CSCC(=O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0744166
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-4.045138
LogD (pH = 7.4)
-4.059741
Log P
-4.0452995
Molar Refractivity
40.929
Polarizability
16.37915
Polar Surface Area
106.41
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.03
LOG S
-0.92
Solubility (Water)
2.15e+01 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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