Molecule
ID:116070
General Information
Molecular Formula
C₅H₇N₃O₂
Molecular Mass
141.12798
Exact Mass
141.05382648
Charge
0
InChI
InChI=1S/C5H7N3O2/c1-7-4(9)3-2-10-5(6)8-3/h2H,1H3,(H2,6,8)(H,7,9)
InChIKey
BAEKHRCNQCVPKL-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1coc(n1)N
Isomeric Smiles
c1(nc(oc1)N)C(=O)NC
Calculated Properties
JChem
Acid pKa
13.500909
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7693726
LogD (pH = 7.4)
-0.7693724
Log P
-0.76937205
Molar Refractivity
34.5442
Polarizability
12.2893095
Polar Surface Area
81.15
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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