Molecule

ID:28116

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₄O₂S
Molecular Mass
200.21832
Exact Mass
200.03679652
Charge
0
InChI
InChI=1S/C6H8N4O2S/c7-3-1-4(8)10-6(9-3)13-2-5(11)12/h1H,2H2,(H,11,12)(H4,7,8,9,10)
InChIKey
JKAISOKGXPAILZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc(N)cc(n1)N
Isomeric Smiles
n1c(nc(cc1N)N)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0624266
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.1518507
LogD (pH = 7.4)
-2.2757385
Log P
-2.1484725
Molar Refractivity
51.6872
Polarizability
18.215864
Polar Surface Area
115.12
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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