Molecule

ID:58946

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O₂S
Molecular Mass
222.22384
Exact Mass
222.02114645
Charge
0
InChI
InChI=1S/C8H6N4O2S/c15-8-9-10-11-12(8)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H,9,11,15)
InChIKey
LGTNKWLOIOZUDI-UHFFFAOYSA-N
Canonic Smiles
Sc1nnnn1c1ccc2c(c1)OCO2
Isomeric Smiles
n1nn(c(n1)S)c1cc2OCOc2cc1
Calculated Properties
JChem
Acid pKa
7.015301
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3987976
LogD (pH = 7.4)
0.9144857
Log P
1.4113609
Molar Refractivity
56.2429
Polarizability
21.24948
Polar Surface Area
62.06
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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