Molecule

ID:115197

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂S
Molecular Mass
187.21956
Exact Mass
187.04154754
Charge
0
InChI
InChI=1S/C6H9N3O2S/c7-5(11)2-9-4(3-10)1-8-6(9)12/h1,10H,2-3H2,(H2,7,11)(H,8,12)
InChIKey
LCSDARWFYWMPSN-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(n1CC(=O)N)S
Isomeric Smiles
n1(c(ncc1CO)S)CC(=O)N
Calculated Properties
JChem
Acid pKa
7.7300315
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.4038677
LogD (pH = 7.4)
-1.4808074
Log P
-1.3203989
Molar Refractivity
45.9928
Polarizability
17.63995
Polar Surface Area
81.14
Rotatable Bonds
3
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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