Molecule

ID:115368

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄S
Molecular Mass
206.2675
Exact Mass
206.06261734
Charge
0
InChI
InChI=1S/C9H10N4S/c1-6-3-7(2)5-8(4-6)13-9(14)10-11-12-13/h3-5H,1-2H3,(H,10,12,14)
InChIKey
VRIHMSSVQBZMAW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)cc(c1)n1nnnc1S
Isomeric Smiles
n1(c(nnn1)S)c1cc(cc(c1)C)C
Calculated Properties
JChem
Acid pKa
7.7069163
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8123825
LogD (pH = 7.4)
2.6487873
Log P
2.81497
Molar Refractivity
60.5584
Polarizability
22.25571
Polar Surface Area
43.6
Rotatable Bonds
1
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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