Molecule

ID:87706

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₆S
Molecular Mass
220.25432
Exact Mass
220.05311529
Charge
0
InChI
InChI=1S/C8H8N6S/c1-15-8-13-6(12-7(9)14-8)5-4-10-2-3-11-5/h2-4H,1H3,(H2,9,12,13,14)
InChIKey
SQOSJKISJKSCMM-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(N)nc(n1)c1nccnc1
Isomeric Smiles
n1c(nc(nc1SC)N)c1nccnc1
Calculated Properties
JChem
Acid pKa
15.260415
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.2026116
LogD (pH = 7.4)
1.2026771
Log P
1.202678
Molar Refractivity
70.5982
Polarizability
22.227783
Polar Surface Area
90.47
Rotatable Bonds
2
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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