Molecule

ID:66446

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-2-14-7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKey
UJKUGZAMAKCYKG-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)c1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)N1CCN(CC1)CC)O
Calculated Properties
JChem
Acid pKa
4.488289
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.75390047
LogD (pH = 7.4)
-0.7738295
Log P
-0.7324713
Molar Refractivity
68.5415
Polarizability
25.636478
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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