Molecule

ID:65749

General Information
Structure
Molecular Formula
C₈H₁₁N₃O₂S
Molecular Mass
213.25684
Exact Mass
213.05719761
Charge
0
InChI
InChI=1S/C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)
InChIKey
QINRQIZOBCQKAZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1N)SC
Isomeric Smiles
n1c(nc(c(c1)C(=O)OCC)N)SC
Calculated Properties
JChem
Acid pKa
17.35398
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1122632
LogD (pH = 7.4)
2.1322932
Log P
2.132555
Molar Refractivity
57.215
Polarizability
20.9153
Polar Surface Area
78.1
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
References
Bioactivity
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