Molecule

ID:15125

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃S
Molecular Mass
188.20432
Exact Mass
188.02556313
Charge
0
InChI
InChI=1S/C6H8N2O3S/c1-2-4-7-8-6(11-4)12-3-5(9)10/h2-3H2,1H3,(H,9,10)
InChIKey
GJCMPTMRMSGIAX-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc(o1)SCC(=O)O
Isomeric Smiles
n1nc(oc1CC)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.472728
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7604829
LogD (pH = 7.4)
-3.1259518
Log P
0.2574027
Molar Refractivity
44.5156
Polarizability
16.509504
Polar Surface Area
76.22
Rotatable Bonds
4
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
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References
Bioactivity
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