Molecule

ID:80656

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c1-8-10(7-14)12-13(11-8)9-5-3-2-4-6-9/h2-6,14H,7H2,1H3
InChIKey
VYHJVMFMRIGUFV-UHFFFAOYSA-N
Canonic Smiles
OCc1nn(nc1C)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)nc(CO)c(n1)C
Calculated Properties
JChem
Acid pKa
13.660593
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6885994
LogD (pH = 7.4)
0.68859977
Log P
0.6886
Molar Refractivity
64.5528
Polarizability
20.728325
Polar Surface Area
50.94
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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