Molecule

ID:113201

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃OS₂
Molecular Mass
217.31174
Exact Mass
217.03435399
Charge
0
InChI
InChI=1S/C7H11N3OS2/c1-2-3-4-5(11)8-6-9-10-7(12)13-6/h2-4H2,1H3,(H,10,12)(H,8,9,11)
InChIKey
GBVQDSGFPMKXEU-UHFFFAOYSA-N
Canonic Smiles
CCCCC(=O)Nc1nnc(s1)S
Isomeric Smiles
c1(sc(nn1)S)NC(=O)CCCC
Calculated Properties
JChem
Acid pKa
6.835558
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0185275
LogD (pH = 7.4)
1.424039
Log P
2.0373826
Molar Refractivity
57.0375
Polarizability
20.816284
Polar Surface Area
54.88
Rotatable Bonds
4
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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