Molecule

ID:17457

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₂
Molecular Mass
242.27316
Exact Mass
242.1055277
Charge
0
InChI
InChI=1S/C14H14N2O2/c1-10-5-6-11(14(17)18)8-13(10)16-9-12-4-2-3-7-15-12/h2-8,16H,9H2,1H3,(H,17,18)
InChIKey
GPDLJUAQYBFOMJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)NCc1ccccn1)C
Isomeric Smiles
c1(cc(ccc1C)C(=O)O)NCc1ccccn1
Calculated Properties
JChem
Acid pKa
5.013412
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5377927
LogD (pH = 7.4)
-0.20477268
Log P
1.8349332
Molar Refractivity
70.4827
Polarizability
26.089317
Polar Surface Area
62.22
Rotatable Bonds
4
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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