Molecule

ID:27923

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄S
Molecular Mass
208.28338
Exact Mass
208.0782674
Charge
0
InChI
InChI=1S/C9H12N4S/c1-12-5-3-4-7(12)6-8-10-11-9(14)13(8)2/h3-5H,6H2,1-2H3,(H,11,14)
InChIKey
KPQVGQLSCPQVCU-UHFFFAOYSA-N
Canonic Smiles
Cn1cccc1Cc1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1S)Cc1n(ccc1)C)C
Calculated Properties
JChem
Acid pKa
7.947488
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0747502
LogD (pH = 7.4)
0.97262424
Log P
1.0764233
Molar Refractivity
60.3044
Polarizability
21.918991
Polar Surface Area
35.64
Rotatable Bonds
2
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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