Molecule

ID:71669

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄OS
Molecular Mass
208.24032
Exact Mass
208.0418819
Charge
0
InChI
InChI=1S/C8H8N4OS/c9-12-7(10-11-8(12)14)5-2-1-3-6(13)4-5/h1-4,13H,9H2,(H,11,14)
InChIKey
QFAHOKRNQHBKMP-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)c1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1c1cc(ccc1)O)S)N
Calculated Properties
JChem
Acid pKa
7.626549
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.4242267
LogD (pH = 7.4)
0.23310226
Log P
0.42738724
Molar Refractivity
69.6894
Polarizability
21.345945
Polar Surface Area
76.96
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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