Molecule

ID:28560

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₂
Molecular Mass
141.12798
Exact Mass
141.05382648
Charge
0
InChI
InChI=1S/C5H7N3O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,6H2,1H3,(H,7,8)
InChIKey
UYWFTIKDUFKYJS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)cn[nH]1
Isomeric Smiles
c1(c(cn[nH]1)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.051165
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.28783098
LogD (pH = 7.4)
0.28783113
Log P
0.28783116
Molar Refractivity
36.0991
Polarizability
12.815343
Polar Surface Area
81.0
Rotatable Bonds
2
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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