Molecule

ID:40902

General Information
Structure
Molecular Formula
C₇H₈N₄S
Molecular Mass
180.23022
Exact Mass
180.04696728
Charge
0
InChI
InChI=1S/C7H8N4S/c1-4-3-5(2)11-6(8-4)9-7(12)10-11/h3H,1-2H3,(H,10,12)
InChIKey
PZXUJTDXOFHNKC-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)n2c(n1)nc(n2)S
Isomeric Smiles
c12n(nc(n1)S)c(cc(n2)C)C
Calculated Properties
JChem
Acid pKa
9.23526
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3154001
LogD (pH = 7.4)
1.3094146
Log P
1.3154773
Molar Refractivity
61.3019
Polarizability
18.138977
Polar Surface Area
43.08
Rotatable Bonds
0
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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