Molecule

ID:42753

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂
Molecular Mass
203.19736
Exact Mass
203.06947654
Charge
0
InChI
InChI=1S/C10H9N3O2/c11-13-10(14)8-3-1-7(2-4-8)9-5-12-6-15-9/h1-6H,11H2,(H,13,14)
InChIKey
ZHYJVYAAIVMXIW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)c1ocnc1
Isomeric Smiles
n1coc(c1)c1ccc(C(=O)NN)cc1
Calculated Properties
JChem
Acid pKa
13.933693
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.03569597
LogD (pH = 7.4)
0.036517687
Log P
0.03652829
Molar Refractivity
55.3436
Polarizability
21.518139
Polar Surface Area
81.15
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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