Molecule

ID:15124

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₃S
Molecular Mass
174.17774
Exact Mass
174.00991306
Charge
0
InChI
InChI=1S/C5H6N2O3S/c1-3-6-7-5(10-3)11-2-4(8)9/h2H2,1H3,(H,8,9)
InChIKey
OGZGEDAMVAUHEP-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(o1)SCC(=O)O
Isomeric Smiles
n1nc(oc1C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2653449
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.6588397
LogD (pH = 7.4)
-3.8763497
Log P
-0.44313318
Molar Refractivity
39.8887
Polarizability
14.705467
Polar Surface Area
76.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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