Molecule

ID:17142

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c16-13(17)11-4-8-15(9-5-11)10-6-12-3-1-2-7-14-12/h1-3,7,11H,4-6,8-10H2,(H,16,17)
InChIKey
BHZOJZIRSDDOIW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)CCc1ccccn1
Isomeric Smiles
N1(CCc2ccccn2)CCC(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9566286
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6515306
LogD (pH = 7.4)
-1.6489658
Log P
-1.6442666
Molar Refractivity
65.0029
Polarizability
25.395046
Polar Surface Area
53.43
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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