Molecule

ID:80014

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c17-15-10-7-4-8-11-12(10)14-13(16(11)18)9-5-2-1-3-6-9/h1-3,5-6,17-18H,4,7-8H2
InChIKey
FOTAKYZZXWKROI-UHFFFAOYSA-N
Canonic Smiles
O/N=C\1/CCCc2c1nc(n2O)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)n(c2c1/C(=N\O)/CCC2)O
Calculated Properties
JChem
Acid pKa
8.755916
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6380086
LogD (pH = 7.4)
1.6261939
Log P
1.6745436
Molar Refractivity
79.0396
Polarizability
25.98731
Polar Surface Area
70.64
Rotatable Bonds
1
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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