Molecule

ID:36710

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₄O₂S
Molecular Mass
200.21832
Exact Mass
200.03679652
Charge
0
InChI
InChI=1S/C6H8N4O2S/c1-12-4(11)2-13-6-9-3-8-5(7)10-6/h3H,2H2,1H3,(H2,7,8,9,10)
InChIKey
NYVAIFOIPIWXEA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CSc1ncnc(n1)N
Isomeric Smiles
n1cnc(nc1N)SCC(=O)OC
Calculated Properties
JChem
Acid pKa
15.412878
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.3240277
LogD (pH = 7.4)
0.3251247
Log P
0.32513872
Molar Refractivity
50.8742
Polarizability
18.287222
Polar Surface Area
90.99
Rotatable Bonds
4
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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