Molecule

ID:44130

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃OS
Molecular Mass
195.24156
Exact Mass
195.04663292
Charge
0
InChI
InChI=1S/C8H9N3OS/c1-12-5-2-3-6-7(4-5)13-8(10-6)11-9/h2-4H,9H2,1H3,(H,10,11)
InChIKey
QAMZBKMFWQSHDV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)sc(n2)NN
Isomeric Smiles
c1(nc2c(s1)cc(cc2)OC)NN
Calculated Properties
JChem
Acid pKa
15.623433
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6571536
LogD (pH = 7.4)
1.6807029
Log P
2.0316932
Molar Refractivity
52.7719
Polarizability
20.686357
Polar Surface Area
60.17
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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