Molecule

ID:116042

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂OS
Molecular Mass
166.20034
Exact Mass
166.02008382
Charge
0
InChI
InChI=1S/C7H6N2OS/c1-5-8-7(10-9-5)6-3-2-4-11-6/h2-4H,1H3
InChIKey
ZKUWMKFQHCKCDQ-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(n1)c1cccs1
Isomeric Smiles
c1(nc(no1)C)c1sccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9966098
LogD (pH = 7.4)
1.99661
Log P
1.99661
Molar Refractivity
53.29
Polarizability
16.190075
Polar Surface Area
38.92
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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