Molecule

ID:57530

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂
Molecular Mass
203.19736
Exact Mass
203.06947654
Charge
0
InChI
InChI=1S/C10H9N3O2/c1-15-10(14)8-4-2-7(3-5-8)9-11-6-12-13-9/h2-6H,1H3,(H,11,12,13)
InChIKey
HBBMQBJFBRVVTI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)c1[nH]cnn1
Isomeric Smiles
c1(nnc[nH]1)c1ccc(C(=O)OC)cc1
Calculated Properties
JChem
Acid pKa
9.861165
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.92217386
LogD (pH = 7.4)
0.92121863
Log P
0.92257136
Molar Refractivity
66.3559
Polarizability
20.96079
Polar Surface Area
67.87
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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