Molecule

ID:118719

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃S
Molecular Mass
169.24734
Exact Mass
169.06736837
Charge
0
InChI
InChI=1S/C7H11N3S/c1-10-3-2-5-6(4-10)11-7(8)9-5/h2-4H2,1H3,(H2,8,9)
InChIKey
SAFPFEWXCCYGOX-UHFFFAOYSA-N
Canonic Smiles
CN1CCc2c(C1)sc(n2)N
Isomeric Smiles
c12c(nc(s1)N)CCN(C2)C
Calculated Properties
JChem
Acid pKa
16.753038
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7581843
LogD (pH = 7.4)
-0.0049670464
Log P
0.63091075
Molar Refractivity
46.4987
Polarizability
17.331606
Polar Surface Area
42.15
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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