Molecule

ID:66639

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
InChIKey
ZJUXJQSYXBYFFO-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)Cc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)CN1CCN(CC1)C)O
Calculated Properties
JChem
Acid pKa
2.4874427
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3115808
LogD (pH = 7.4)
-1.3309678
Log P
-1.3067889
Molar Refractivity
67.907
Polarizability
26.018839
Polar Surface Area
43.78
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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