Molecule

ID:12547

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃OS
Molecular Mass
167.1884
Exact Mass
167.0153328
Charge
0
InChI
InChI=1S/C6H5N3OS/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)
InChIKey
NJIPARYFCVPPCA-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)c1ccco1
Isomeric Smiles
c1ccoc1c1nnc(s1)N
Calculated Properties
JChem
Acid pKa
14.23617
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.68863153
LogD (pH = 7.4)
0.6886328
Log P
0.68863285
Molar Refractivity
53.0554
Polarizability
15.601707
Polar Surface Area
64.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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