Molecule

ID:113669

General Information
Structure
MolImage
Molecular Formula
C₇H₄KN₃OS
Molecular Mass
217.28946
Exact Mass
216.97121444
Charge
0
InChI
InChI=1S/C7H5N3OS.K/c12-7-10-9-6(11-7)5-1-3-8-4-2-5;/h1-4H,(H,10,12);/q;+1/p-1
InChIKey
YIZYNQUVLZHCGL-UHFFFAOYSA-M
Canonic Smiles
[S-]c1nnc(o1)c1ccncc1.[K+]
Isomeric Smiles
o1c(nnc1[S-])c1ccncc1.[K+]
Calculated Properties
JChem
Acid pKa
6.790489
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5179853
LogD (pH = 7.4)
-0.10407907
Log P
0.53924054
Molar Refractivity
54.5737
Polarizability
18.201866
Polar Surface Area
51.81
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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