Molecule

ID:41314

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c1-8-4(5(9)10-2)3-7-6(8)11/h3H,1-2H3,(H,7,11)
InChIKey
MXRBCICJILKUCS-UHFFFAOYSA-N
Canonic Smiles
Cn1c(cnc1S)C(=O)OC
Isomeric Smiles
c1(n(c(nc1)S)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.4585795
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7726165
LogD (pH = 7.4)
0.52061504
Log P
0.7793871
Molar Refractivity
43.2954
Polarizability
16.459421
Polar Surface Area
44.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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