Molecule

ID:35791

General Information
Structure
MolImage
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)9-10-7(11)12/h3H,1-2H3,(H,10,12)
InChIKey
YINCJELKAOSUAF-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)n2c(n1)nnc2S
Isomeric Smiles
c12n(c(cc(n2)C)C)c(nn1)S
Calculated Properties
JChem
Acid pKa
7.681477
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.047518782
LogD (pH = 7.4)
-0.21904497
Log P
-0.044768084
Molar Refractivity
52.2301
Polarizability
18.142502
Polar Surface Area
43.08
Rotatable Bonds
0
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
No Data Available
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Molecule Details
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References
Bioactivity
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