Molecule
ID:66887
General Information
Molecular Formula
C₆H₅N₃S
Molecular Mass
151.189
Exact Mass
151.02041818
Charge
0
InChI
InChI=1S/C6H5N3S/c7-6-9-4-1-2-8-3-5(4)10-6/h1-3H,(H2,7,9)
InChIKey
CUPNTGIGCVTGFR-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cncc2
Isomeric Smiles
Nc1sc2cnccc2n1
Calculated Properties
JChem
Acid pKa
16.398432
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7497219
LogD (pH = 7.4)
0.7511057
Log P
0.75112337
Molar Refractivity
39.1455
Polarizability
15.849253
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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