Molecule

ID:16701

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂OS
Molecular Mass
154.18964
Exact Mass
154.02008382
Charge
0
InChI
InChI=1S/C6H6N2OS/c1-10-6-7-2-5(4-9)3-8-6/h2-4H,1H3
InChIKey
OERITKQWELOJBM-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc(cn1)C=O
Isomeric Smiles
c1(cnc(nc1)SC)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0692354
LogD (pH = 7.4)
1.0692409
Log P
1.0692409
Molar Refractivity
42.0112
Polarizability
15.373655
Polar Surface Area
42.85
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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