Molecule

ID:68187

General Information
Structure
MolImage
Molecular Formula
C₄H₇N₃O₂S
Molecular Mass
161.18228
Exact Mass
161.02589748
Charge
0
InChI
InChI=1S/C4H5N3OS.H2O/c5-2-1-3(8)7-4(9)6-2;/h1H,(H4,5,6,7,8,9);1H2
InChIKey
BWYGMIYEADAIGW-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(O)nc(n1)S.O
Isomeric Smiles
c1(nc(cc(n1)O)N)S.O
Calculated Properties
JChem
Acid pKa
8.717204
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.8777907
LogD (pH = 7.4)
0.85844356
Log P
0.87815243
Molar Refractivity
37.9864
Polarizability
13.414263
Polar Surface Area
72.03
Rotatable Bonds
0
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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