Molecule

ID:73527

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂S
Molecular Mass
138.19024
Exact Mass
138.0251692
Charge
0
InChI
InChI=1S/C6H6N2S/c1-4-3-9-6(8)5(4)2-7/h3H,8H2,1H3
InChIKey
VVLPOLLOKMOHOP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)scc1C
Isomeric Smiles
s1c(c(c(c1)C)C#N)N
Calculated Properties
JChem
Acid pKa
19.570698
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4602754
LogD (pH = 7.4)
1.4602754
Log P
1.4602754
Molar Refractivity
37.7869
Polarizability
13.728233
Polar Surface Area
49.81
Rotatable Bonds
0
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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