Molecule

ID:64779

General Information
Structure
Molecular Formula
C₅H₆N₂S
Molecular Mass
126.17954
Exact Mass
126.0251692
Charge
0
InChI
InChI=1S/C5H6N2S/c6-5-4(8)2-1-3-7-5/h1-3,8H,(H2,6,7)
InChIKey
XKWQAXGDFYIFMB-UHFFFAOYSA-N
Canonic Smiles
Sc1cccnc1N
Isomeric Smiles
c1cnc(c(c1)S)N
Calculated Properties
JChem
Acid pKa
3.7253108
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.7664644
LogD (pH = 7.4)
-1.6060677
Log P
-1.793754
Molar Refractivity
36.9248
Polarizability
13.613217
Polar Surface Area
38.91
Rotatable Bonds
0
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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