Molecule

ID:19007

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c14-11-4-6-12(7-5-11)17-10-13(16)15-8-2-1-3-9-15/h4-7H,1-3,8-10,14H2
InChIKey
LBCGJRYQWQTFIX-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCCC1)COc1ccc(cc1)N
Isomeric Smiles
N1(C(=O)COc2ccc(N)cc2)CCCCC1
Calculated Properties
JChem
Acid pKa
16.586706
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8547529
LogD (pH = 7.4)
0.95398176
Log P
0.95540756
Molar Refractivity
67.0638
Polarizability
25.5154
Polar Surface Area
55.56
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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