Molecule

ID:10174

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-8-6-9(2)15-13(14-8)16-11-5-3-4-10(7-11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKey
PYBQOOXFPKGJPP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(n1)Nc1cccc(c1)C(=O)O
Isomeric Smiles
c1c(nc(nc1C)Nc1cc(ccc1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.8049545
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.2465912
LogD (pH = 7.4)
-0.5185839
Log P
1.741393
Molar Refractivity
67.5937
Polarizability
25.13375
Polar Surface Area
75.11
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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