Molecule

ID:74232

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃S
Molecular Mass
171.26322
Exact Mass
171.08301843
Charge
0
InChI
InChI=1S/C7H13N3S/c1-2-3-4-5-11-7-8-6-9-10-7/h6H,2-5H2,1H3,(H,8,9,10)
InChIKey
YDSWCAZMHZEBFW-UHFFFAOYSA-N
Canonic Smiles
CCCCCSc1nnc[nH]1
Isomeric Smiles
[nH]1c(nnc1)SCCCCC
Calculated Properties
JChem
Acid pKa
8.900741
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8711385
LogD (pH = 7.4)
1.8593676
Log P
1.871481
Molar Refractivity
49.985
Polarizability
18.542316
Polar Surface Area
41.57
Rotatable Bonds
5
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
No Data Available
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Molecule Details
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References
Bioactivity
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