Molecule

ID:16684

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c1-3-4(5(9)10)11-6(7-2)8-3/h1-2H3,(H,7,8)(H,9,10)
InChIKey
STAHVMUZZJQAEQ-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(c(nc(s1)NC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.904761
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9042101
LogD (pH = 7.4)
-2.5077436
Log P
0.71045923
Molar Refractivity
42.5653
Polarizability
15.335616
Polar Surface Area
62.22
Rotatable Bonds
2
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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