Molecule

ID:131484

General Information
Structure
MolImage
Molecular Formula
C₄H₉NO₅S
Molecular Mass
183.18296
Exact Mass
183.02014339
Charge
0
InChI
InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m1/s1
InChIKey
VBOQYPQEPHKASR-GSVOUGTGSA-N
Canonic Smiles
OC(=O)[C@@H](CCS(=O)(=O)O)N
Isomeric Smiles
C(CS(=O)(=O)O)[C@H](C(=O)O)N
Calculated Properties
JChem
LogD (pH = 7.4)
-6.49
LogD (pH = 5.5)
-6.26
Log P
-2.90
Rotatable Bonds
4
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
-1.25
Polar Surface Area
117.69
Polarizability
15.56
Molar Refractivity
35.30
LOG S
0.50
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation