Molecule

ID:30949

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂OS
Molecular Mass
166.20034
Exact Mass
166.02008382
Charge
0
InChI
InChI=1S/C7H6N2OS/c1-5-6(4-10)9-2-3-11-7(9)8-5/h2-4H,1H3
InChIKey
MCWDDAAVFNMHKO-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2n(c1C=O)ccs2
Isomeric Smiles
c12n(c(c(n1)C)C=O)ccs2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.55605465
LogD (pH = 7.4)
0.5571109
Log P
0.5571244
Molar Refractivity
54.5654
Polarizability
15.698853
Polar Surface Area
34.37
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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