Molecule

ID:62133

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-15-9-3-6-12(15)11-5-2-4-10(14-11)7-8-13(16)17/h2,4-5,12H,3,6-9H2,1H3,(H,16,17)
InChIKey
KVSZKDGWGLUHGU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cccc(n1)C1CCCN1C
Isomeric Smiles
n1c(C2N(CCC2)C)cccc1CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.018786
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.361394
LogD (pH = 7.4)
-1.449424
Log P
-1.3565563
Molar Refractivity
64.6927
Polarizability
25.46595
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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