Molecule

ID:16711

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13(16)17/h2-3,8-9H,4-7,14H2,1H3,(H,16,17)
InChIKey
WLIBXILRXKJRAY-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1ccc(cc1C(=O)O)N
Isomeric Smiles
c1(N2CCC(CC2)C)c(cc(cc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
0.47463575
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.35278025
LogD (pH = 7.4)
-0.045525026
Log P
0.34451982
Molar Refractivity
69.1338
Polarizability
25.25552
Polar Surface Area
66.56
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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