Molecule

ID:3318

General Information
Structure
MolImage
Molecular Formula
C₃H₇NO₅S
Molecular Mass
169.15638
Exact Mass
169.00449333
Charge
0
InChI
InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
InChIKey
XVOYSCVBGLVSOL-REOHCLBHSA-N
Canonic Smiles
OC(=O)[C@H](CS(=O)(=O)O)N
Isomeric Smiles
N[C@@H](CS(=O)(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
-1.7161957
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-6.462623
LogD (pH = 7.4)
-6.5690074
Log P
-2.9572992
Molar Refractivity
30.435
Polarizability
13.2867
Polar Surface Area
117.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.39
LOG S
-0.36
Solubility (Water)
7.36e+01 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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