Molecule

ID:115371

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄OS
Molecular Mass
208.24032
Exact Mass
208.0418819
Charge
0
InChI
InChI=1S/C8H8N4OS/c1-13-7-4-2-6(3-5-7)12-8(14)9-10-11-12/h2-5H,1H3,(H,9,11,14)
InChIKey
UFALKIBIWOKBDL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1nnnc1S
Isomeric Smiles
n1(c(nnn1)S)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
7.3117924
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6240594
LogD (pH = 7.4)
1.3025836
Log P
1.6304561
Molar Refractivity
56.9392
Polarizability
21.255371
Polar Surface Area
52.83
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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