Molecule

ID:50888

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c1-6-3-4-7(10-9-6)11(2)5-8(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKey
YMFZAIDZVLPUIX-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(nn1)C)CC(=O)O
Isomeric Smiles
n1c(N(CC(=O)O)C)ccc(n1)C
Calculated Properties
JChem
Acid pKa
4.5137234
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.7825958
LogD (pH = 7.4)
-3.2324212
Log P
-0.9684472
Molar Refractivity
49.1826
Polarizability
17.54963
Polar Surface Area
66.32
Rotatable Bonds
3
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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