Molecule

ID:86224

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₈S
Molecular Mass
236.25702
Exact Mass
236.0592633
Charge
0
InChI
InChI=1S/C7H8N8S/c1-16-6-4(2-8)5(9)15(13-6)7-12-11-3-14(7)10/h3H,9-10H2,1H3
InChIKey
ZHKYEAMIQSZXIL-UHFFFAOYSA-N
Canonic Smiles
CSc1nn(c(c1C#N)N)c1nncn1N
Isomeric Smiles
n1(c2nncn2N)c(c(C#N)c(n1)SC)N
Calculated Properties
JChem
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.96224356
LogD (pH = 7.4)
-0.9620726
Log P
-0.96207047
Molar Refractivity
65.7065
Polarizability
21.806837
Polar Surface Area
124.36
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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