Molecule

ID:71751

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₅S
Molecular Mass
183.23416
Exact Mass
183.05786631
Charge
0
InChI
InChI=1S/C6H9N5S/c1-2-3-4-8-9-6-11(4)10-5(7)12-6/h2-3H2,1H3,(H2,7,10)
InChIKey
XLEQTKKISZEHBF-UHFFFAOYSA-N
Canonic Smiles
CCCc1nnc2n1nc(s2)N
Isomeric Smiles
c1(nnc2n1nc(s2)N)CCC
Calculated Properties
JChem
Acid pKa
14.587662
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8019965
LogD (pH = 7.4)
0.8019999
Log P
0.802
Molar Refractivity
69.6676
Polarizability
16.91272
Polar Surface Area
69.1
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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