Molecule

ID:118783

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂
Molecular Mass
203.19736
Exact Mass
203.06947654
Charge
0
InChI
InChI=1S/C10H9N3O2/c1-7-2-4-8(5-3-7)13-6-9(10(14)15)11-12-13/h2-6H,1H3,(H,14,15)
InChIKey
QLYIBBOHIXNWJP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1nnc(c1)C(=O)O
Isomeric Smiles
c1(nnn(c1)c1ccc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0164394
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.2126359
LogD (pH = 7.4)
-1.2375792
Log P
2.235043
Molar Refractivity
54.7021
Polarizability
20.642275
Polar Surface Area
68.01
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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