Molecule

ID:86122

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₃S₂
Molecular Mass
271.44524
Exact Mass
271.11768969
Charge
0
InChI
InChI=1S/C6H6N2S2.C6H15N/c9-6(10)8-5-1-3-7-4-2-5;1-4-7(5-2)6-3/h1-4H,(H2,7,8,9,10);4-6H2,1-3H3
InChIKey
YKAOMIYUCRAUFU-UHFFFAOYSA-N
Canonic Smiles
[S-]C(=S)Nc1ccncc1.CC[NH+](CC)CC
Isomeric Smiles
[S-]C(=S)Nc1ccncc1.[NH+](CC)(CC)CC
Calculated Properties
JChem
Acid pKa
0.8546853
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.26266742
LogD (pH = 7.4)
0.7137917
Log P
-0.2149785
Molar Refractivity
50.7655
Polarizability
19.22703
Polar Surface Area
24.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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