Molecule

ID:115550

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃OS₂
Molecular Mass
217.31174
Exact Mass
217.03435399
Charge
0
InChI
InChI=1S/C7H11N3OS2/c1-4(2)3-5(11)8-6-9-10-7(12)13-6/h4H,3H2,1-2H3,(H,10,12)(H,8,9,11)
InChIKey
OYNJXYLPODAZSW-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)Nc1nnc(s1)S)C
Isomeric Smiles
c1(sc(nn1)S)NC(=O)CC(C)C
Calculated Properties
JChem
Acid pKa
6.835532
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8609769
LogD (pH = 7.4)
1.2664711
Log P
1.8798331
Molar Refractivity
56.9851
Polarizability
20.816286
Polar Surface Area
54.88
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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