Molecule

ID:17839

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₂
Molecular Mass
267.28262
Exact Mass
267.10077667
Charge
0
InChI
InChI=1S/C15H13N3O2/c1-9-12(8-16-18(9)2)14-7-11(15(19)20)10-5-3-4-6-13(10)17-14/h3-8H,1-2H3,(H,19,20)
InChIKey
HIAGTHWYOVNDNJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cccc2)c1cnn(c1C)C
Isomeric Smiles
c1(c2nc3c(c(c2)C(=O)O)cccc3)c(n(nc1)C)C
Calculated Properties
JChem
Acid pKa
3.5707588
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5145532
LogD (pH = 7.4)
-0.9077326
Log P
2.3066764
Molar Refractivity
86.0528
Polarizability
30.58001
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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