Molecule

ID:103553

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂S
Molecular Mass
221.23578
Exact Mass
221.02589748
Charge
0
InChI
InChI=1S/C9H7N3O2S/c13-6-1-2-7(8(14)5-6)11-12-9-10-3-4-15-9/h1-5,13-14H
InChIKey
SHNIKUXMZFPPCS-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)O)/N=N/c1nccs1
Isomeric Smiles
Oc1ccc(/N=N/c2nccs2)c(O)c1
Calculated Properties
JChem
Acid pKa
8.498273
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.1146183
LogD (pH = 7.4)
3.081959
Log P
3.1150517
Molar Refractivity
59.0205
Polarizability
20.666557
Polar Surface Area
78.07
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
Molecule Details
References
Bioactivity
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