Molecule

ID:68057

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂OS
Molecular Mass
180.22692
Exact Mass
180.03573389
Charge
0
InChI
InChI=1S/C8H8N2OS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10)
InChIKey
YEBCRAVYUWNFQT-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1nc(s2)N
Isomeric Smiles
s1c(nc2c1cccc2OC)N
Calculated Properties
JChem
Acid pKa
17.146662
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8033894
LogD (pH = 7.4)
1.8110262
Log P
1.8111246
Molar Refractivity
47.7656
Polarizability
19.262587
Polar Surface Area
48.14
Rotatable Bonds
1
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
References
Bioactivity
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