Molecule

ID:101185

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂OS
Molecular Mass
154.18964
Exact Mass
154.02008382
Charge
0
InChI
InChI=1S/C6H6N2OS/c9-4-5-3-8-1-2-10-6(8)7-5/h1-3,9H,4H2
InChIKey
GBUTVPCKMACQMG-UHFFFAOYSA-N
Canonic Smiles
OCc1cn2c(n1)scc2
Isomeric Smiles
c12nc(cn1ccs2)CO
Calculated Properties
JChem
Acid pKa
14.108628
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.15348601
LogD (pH = 7.4)
0.15902877
Log P
0.1591
Molar Refractivity
49.8061
Polarizability
14.489591
Polar Surface Area
37.53
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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