Molecule

ID:84443

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₅S
Molecular Mass
225.3139
Exact Mass
225.10481651
Charge
0
InChI
InChI=1S/C9H15N5S/c1-15-9-12-7(10)11-8(13-9)14-5-3-2-4-6-14/h2-6H2,1H3,(H2,10,11,12,13)
InChIKey
YZOGJJYRAKOFKZ-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(N)nc(n1)N1CCCCC1
Isomeric Smiles
n1c(nc(nc1SC)N)N1CCCCC1
Calculated Properties
JChem
Acid pKa
15.6975155
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.2016928
LogD (pH = 7.4)
2.6398323
Log P
2.6497912
Molar Refractivity
66.3895
Polarizability
23.342688
Polar Surface Area
67.93
Rotatable Bonds
2
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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