Molecule

ID:85877

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂S
Molecular Mass
138.19024
Exact Mass
138.0251692
Charge
0
InChI
InChI=1S/C6H6N2S/c1-5-4-9-6(8-5)2-3-7/h4H,2H2,1H3
InChIKey
XSRRCOBFMZWKJR-UHFFFAOYSA-N
Canonic Smiles
Cc1csc(n1)CC#N
Isomeric Smiles
n1c(scc1C)CC#N
Calculated Properties
JChem
Acid pKa
11.13109
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8366192
LogD (pH = 7.4)
0.83656985
Log P
0.8366508
Molar Refractivity
35.622
Polarizability
13.418227
Polar Surface Area
36.68
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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