Molecule

ID:34614

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(10-6)4-2-1-3-11-4/h1-3H,(H2,7,9)
InChIKey
XNRKGPFTYJTUJZ-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1cccs1
Isomeric Smiles
n1c(oc(n1)N)c1cccs1
Calculated Properties
JChem
Acid pKa
12.417112
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6119274
LogD (pH = 7.4)
0.61192393
Log P
0.61192787
Molar Refractivity
53.1488
Polarizability
15.594214
Polar Surface Area
64.94
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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