Molecule

ID:18314

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c1-10-5(9)2-4-3-8-6(7)11-4/h3H,2H2,1H3,(H2,7,8)
InChIKey
SAQBFOVDJDGAGT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1cnc(s1)N
Isomeric Smiles
c1(ncc(s1)CC(=O)OC)N
Calculated Properties
JChem
Acid pKa
16.685583
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33592796
LogD (pH = 7.4)
0.40251154
Log P
0.4034444
Molar Refractivity
41.3009
Polarizability
15.64622
Polar Surface Area
65.21
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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