Molecule

ID:51256

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c1-8-3-2-7-6(8)11-4-5(9)10/h2-3H,4H2,1H3,(H,9,10)
InChIKey
AGPAPZHHJYBAGE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nccn1C
Isomeric Smiles
c1(n(ccn1)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5565076
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9964777
LogD (pH = 7.4)
-2.512602
Log P
-0.5834357
Molar Refractivity
42.3739
Polarizability
16.241243
Polar Surface Area
55.12
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
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Molecule Details
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References
Bioactivity
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