Molecule

ID:115310

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃S
Molecular Mass
179.24216
Exact Mass
179.0517183
Charge
0
InChI
InChI=1S/C8H9N3S/c1-4-3-5(2)10-7-6(4)12-8(9)11-7/h3H,1-2H3,(H2,9,10,11)
InChIKey
XATFKQJGJSMAJW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(n1)nc(s2)N
Isomeric Smiles
n1c2c(sc1N)c(cc(n2)C)C
Calculated Properties
JChem
Acid pKa
16.370165
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.720886
LogD (pH = 7.4)
1.7209191
Log P
1.7209195
Molar Refractivity
50.351
Polarizability
18.712402
Polar Surface Area
51.8
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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