Molecule

ID:106920

General Information
Structure
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Molecular Formula
C₇H₈N₄S
Molecular Mass
180.23022
Exact Mass
180.04696728
Charge
0
InChI
InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
InChIKey
XTJLAIOQORFEOI-UHFFFAOYSA-N
Canonic Smiles
CCSc1ncnc2c1nc[nH]2
Isomeric Smiles
CCSc1ncnc2c1nc[nH]2
Calculated Properties
JChem
Acid pKa
9.920083
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1165755
LogD (pH = 7.4)
1.1763424
Log P
1.1791604
Molar Refractivity
49.4556
Polarizability
18.956947
Polar Surface Area
54.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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