Molecule

ID:30886

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₂S
Molecular Mass
173.19298
Exact Mass
173.02589748
Charge
0
InChI
InChI=1S/C5H7N3O2S/c6-5-8-7-3(11-5)1-2-4(9)10/h1-2H2,(H2,6,8)(H,9,10)
InChIKey
RTWZBJXCDVCSSL-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CCC(=O)O
Isomeric Smiles
s1c(nnc1CCC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.6420903
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.3046136
LogD (pH = 7.4)
-3.7768788
Log P
-0.4484566
Molar Refractivity
40.8969
Polarizability
14.640251
Polar Surface Area
89.1
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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