Molecule
ID:70450
General Information
Molecular Formula
C₄H₅N₃O₂S
Molecular Mass
159.1664
Exact Mass
159.01024742
Charge
0
InChI
InChI=1S/C4H5N3O2S/c1-2-3(7(8)9)10-4(5)6-2/h1H3,(H2,5,6)
InChIKey
NDWBXTNRCBNGAK-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(c(s1)[N+](=O)[O-])C
Isomeric Smiles
s1c(nc(c1[N+](=O)[O-])C)N
Calculated Properties
JChem
Acid pKa
14.199238
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7247117
LogD (pH = 7.4)
0.7247129
Log P
0.72471297
Molar Refractivity
35.512
Polarizability
13.127851
Polar Surface Area
82.05
Rotatable Bonds
1
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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