Molecule

ID:30283

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃OS
Molecular Mass
195.24156
Exact Mass
195.04663292
Charge
0
InChI
InChI=1S/C8H9N3OS/c1-12-5-2-4(9)3-6-7(5)11-8(10)13-6/h2-3H,9H2,1H3,(H2,10,11)
InChIKey
CYICLOPCYFOPRK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)cc2c1nc(s2)N
Isomeric Smiles
n1c2c(sc1N)cc(cc2OC)N
Calculated Properties
JChem
Acid pKa
17.452917
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.94496644
LogD (pH = 7.4)
0.9817079
Log P
0.9821986
Molar Refractivity
52.466
Polarizability
20.39295
Polar Surface Area
74.16
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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