Molecule

ID:117074

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃S
Molecular Mass
193.26874
Exact Mass
193.06736837
Charge
0
InChI
InChI=1S/C9H11N3S/c1-10-6-9-11-5-7(12-9)8-3-2-4-13-8/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
BCHMYAAPXRPNIZ-UHFFFAOYSA-N
Canonic Smiles
CNCc1[nH]cc(n1)c1cccs1
Isomeric Smiles
c1(nc([nH]c1)CNC)c1sccc1
Calculated Properties
JChem
Acid pKa
12.032611
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.2349926
LogD (pH = 7.4)
0.4975391
Log P
1.2965147
Molar Refractivity
53.2419
Polarizability
21.971489
Polar Surface Area
40.71
Rotatable Bonds
3
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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