Molecule

ID:82503

General Information
Structure
Molecular Formula
C₈H₁₃N₃O₂S
Molecular Mass
215.27272
Exact Mass
215.07284767
Charge
0
InChI
InChI=1S/C8H13N3O2S/c1-3-4-14(12,13)7-5-10-6(2)11-8(7)9/h5H,3-4H2,1-2H3,(H2,9,10,11)
InChIKey
KBXTZVYHLQJYON-UHFFFAOYSA-N
Canonic Smiles
CCCS(=O)(=O)c1cnc(nc1N)C
Isomeric Smiles
S(=O)(=O)(c1cnc(nc1N)C)CCC
Calculated Properties
JChem
Acid pKa
16.621256
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.21362054
LogD (pH = 7.4)
0.21400344
Log P
0.21400833
Molar Refractivity
55.5538
Polarizability
21.16908
Polar Surface Area
85.94
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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