Molecule

ID:22113

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c14-8-10-4-1-2-6-12(10)15-7-3-5-11(9-15)13(16)17/h1-2,4,6,11H,3,5,7,9H2,(H,16,17)
InChIKey
DPCRZOIVBBSRNW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1N1CCCC(C1)C(=O)O
Isomeric Smiles
c1cccc(c1C#N)N1CC(CCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9766288
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6213705
LogD (pH = 7.4)
-1.0132868
Log P
2.166404
Molar Refractivity
64.4361
Polarizability
24.139612
Polar Surface Area
64.33
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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