Molecule

ID:71865

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄OS
Molecular Mass
196.22962
Exact Mass
196.0418819
Charge
0
InChI
InChI=1S/C7H8N4OS/c1-4-5(2-3-12-4)6-9-10-7(13)11(6)8/h2-3H,8H2,1H3,(H,10,13)
InChIKey
BEVJTYQGSOGDTA-UHFFFAOYSA-N
Canonic Smiles
Cc1occc1c1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1c1ccoc1C)S)N
Calculated Properties
JChem
Acid pKa
7.4119644
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.065631814
LogD (pH = 7.4)
-0.2087782
Log P
0.0707594
Molar Refractivity
65.3716
Polarizability
19.403992
Polar Surface Area
69.87
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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