Molecule

ID:116775

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₅S
Molecular Mass
181.21828
Exact Mass
181.04221625
Charge
0
InChI
InChI=1S/C6H7N5S/c1-2-11-5-4(9-10-11)6(12)8-3-7-5/h3H,2H2,1H3,(H,7,8,12)
InChIKey
CYGRXZYWTPYCEK-UHFFFAOYSA-N
Canonic Smiles
CCn1nnc2c1ncnc2S
Isomeric Smiles
c12nnn(c1ncnc2S)CC
Calculated Properties
JChem
Acid pKa
7.3941164
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9080806
LogD (pH = 7.4)
0.62559295
Log P
0.9133826
Molar Refractivity
58.9629
Polarizability
18.02348
Polar Surface Area
56.49
Rotatable Bonds
1
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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