Molecule

ID:53222

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-16(2)13-14-7-6-11(15-13)9-4-3-5-10(8-9)12(17)18/h3-8H,1-2H3,(H,17,18)
InChIKey
AWTFZWNIBPYPIA-UHFFFAOYSA-N
Canonic Smiles
CN(c1nccc(n1)c1cccc(c1)C(=O)O)C
Isomeric Smiles
c1cc(nc(n1)N(C)C)c1cccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.16423
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.97255665
LogD (pH = 7.4)
-0.65417105
Log P
2.0247216
Molar Refractivity
69.1173
Polarizability
26.630556
Polar Surface Area
66.32
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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