Molecule
ID:16449
General Information
Molecular Formula
C₅H₉N₃OS
Molecular Mass
159.20946
Exact Mass
159.04663292
Charge
0
InChI
InChI=1S/C5H9N3OS/c1-2-9-3-4-7-8-5(6)10-4/h2-3H2,1H3,(H2,6,8)
InChIKey
MPGVDSYZFPJWIQ-UHFFFAOYSA-N
Canonic Smiles
CCOCc1nnc(s1)N
Isomeric Smiles
c1(sc(nn1)N)COCC
Calculated Properties
JChem
Acid pKa
14.094466
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.090634674
LogD (pH = 7.4)
-0.09063301
Log P
-0.09063291
Molar Refractivity
41.2056
Polarizability
14.696757
Polar Surface Area
61.03
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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