Molecule

ID:93016

General Information
Structure
MolImage
Molecular Formula
C₃H₉NO₅S
Molecular Mass
171.17226
Exact Mass
171.02014339
Charge
0
InChI
InChI=1S/C3H7NO4S.H2O/c4-2(3(5)6)1-9(7)8;/h2H,1,4H2,(H,5,6)(H,7,8);1H2/t2-;/m0./s1
InChIKey
YQIXTMZYGQXTCZ-DKWTVANSSA-N
Canonic Smiles
OS(=O)C[C@@H](C(=O)O)N.O
Isomeric Smiles
S(=O)(C[C@@H](C(=O)O)N)O.O
Calculated Properties
JChem
Acid pKa
1.1165371
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-6.5551906
LogD (pH = 7.4)
-6.749358
Log P
-3.8297133
Molar Refractivity
28.9921
Polarizability
12.610308
Polar Surface Area
100.62
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
Navigation
CAS 207121-48-0|(2R)-2-amino-3-sulfinopropanoic acid hydrate|L-Cysteinesulphinic acid monohydrate|3-sulfino-L-alanine hydrate|3-sulfino-L-alanine|L-Cysteinesulfinic acid monohydrate|3-亚磺基-L-丙氨... | Molfinder