Molecule

ID:103551

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃OS
Molecular Mass
219.26296
Exact Mass
219.04663292
Charge
0
InChI
InChI=1S/C10H9N3OS/c1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10/h2-6,14H,1H3
InChIKey
MZRKINSTWYZJLV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)/N=N/c1nccs1)O
Isomeric Smiles
Cc1cc(/N=N/c2nccs2)c(O)cc1
Calculated Properties
JChem
Acid pKa
12.340678
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.932038
LogD (pH = 7.4)
3.9320333
Log P
3.9320383
Molar Refractivity
62.0808
Polarizability
21.767746
Polar Surface Area
57.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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