Molecule

ID:2899

General Information
Structure
Molecular Formula
C₃H₇NO₂S
Molecular Mass
121.15818
Exact Mass
121.01974947
Charge
0
InChI
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
InChIKey
XUJNEKJLAYXESH-UWTATZPHSA-N
Canonic Smiles
N[C@@H](C(=O)O)CS
Isomeric Smiles
N[C@H](CS)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.87
LogD (pH = 5.5)
-2.79
Log P
-2.79
Rotatable Bonds
2
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.35
Polar Surface Area
63.32
Polarizability
11.48
Molar Refractivity
28.22
LOG S
-0.23
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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