Molecule

ID:71893

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₅S
Molecular Mass
227.32978
Exact Mass
227.12046657
Charge
0
InChI
InChI=1S/C9H17N5S/c10-14-8(11-12-9(14)15)7-13-5-3-1-2-4-6-13/h1-7,10H2,(H,12,15)
InChIKey
UOSKGZBEXDWULG-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1N)CN1CCCCCC1
Isomeric Smiles
n1(c(nnc1CN1CCCCCC1)S)N
Calculated Properties
JChem
Acid pKa
7.8712196
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1483321
LogD (pH = 7.4)
-0.1760912
Log P
-0.19180797
Molar Refractivity
67.2196
Polarizability
24.159866
Polar Surface Area
59.97
Rotatable Bonds
2
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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