Molecule
ID:117159
General Information
Molecular Formula
C₆H₈N₂OS
Molecular Mass
156.20552
Exact Mass
156.03573389
Charge
0
InChI
InChI=1S/C6H8N2OS/c1-4-7-3-5(9-2)6(10)8-4/h3H,1-2H3,(H,7,8,10)
InChIKey
CZHGBPGGMIKTBF-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(nc1S)C
Isomeric Smiles
n1c(c(cnc1C)OC)S
Calculated Properties
JChem
Acid pKa
7.134664
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.053158
LogD (pH = 7.4)
0.63677573
Log P
1.0628244
Molar Refractivity
42.1332
Polarizability
15.901073
Polar Surface Area
35.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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