Molecule

ID:45162

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂OS
Molecular Mass
168.21622
Exact Mass
168.03573389
Charge
0
InChI
InChI=1S/C7H8N2OS/c10-6-4-2-1-3-5(4)8-7(11)9-6/h1-3H2,(H2,8,9,10,11)
InChIKey
BKZNWILEYOKDSL-UHFFFAOYSA-N
Canonic Smiles
Sc1nc(O)c2c(n1)CCC2
Isomeric Smiles
n1c(c2c(nc1S)CCC2)O
Calculated Properties
JChem
Acid pKa
8.870287
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9940418
LogD (pH = 7.4)
1.980143
Log P
1.9942224
Molar Refractivity
45.4299
Polarizability
16.881159
Polar Surface Area
46.01
Rotatable Bonds
0
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
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References
Bioactivity
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