Molecule

ID:27722

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃S
Molecular Mass
171.26322
Exact Mass
171.08301843
Charge
0
InChI
InChI=1S/C7H13N3S/c1-4-6-8-9-7(11)10(6)5(2)3/h5H,4H2,1-3H3,(H,9,11)
InChIKey
QWSRQDOKMZEDAI-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc(n1C(C)C)S
Isomeric Smiles
n1(c(nnc1CC)S)C(C)C
Calculated Properties
JChem
Acid pKa
8.010854
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4907455
LogD (pH = 7.4)
1.401241
Log P
1.4924409
Molar Refractivity
49.8438
Polarizability
18.381298
Polar Surface Area
30.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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