Molecule

ID:82166

General Information
Structure
Molecular Formula
C₄H₆O₄S
Molecular Mass
150.15304
Exact Mass
149.99867967
Charge
0
InChI
InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)
InChIKey
NJRXVEJTAYWCQJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(C(=O)O)S
Isomeric Smiles
O=C(C(CC(=O)O)S)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.42
LogD (pH = 5.5)
-2.28
Log P
-0.07
Rotatable Bonds
3
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.65
Polar Surface Area
74.60
Polarizability
12.89
Molar Refractivity
31.00
LOG S
-0.21
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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