Molecule

ID:60375

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c14-10-11-4-6-12(7-5-11)13(16)15-8-2-1-3-9-15/h4-7H,1-3,8-10,14H2
InChIKey
PTAQOEKCDLOHFQ-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)C(=O)N1CCCCC1
Isomeric Smiles
c1c(ccc(c1)C(=O)N1CCCCC1)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7274561
LogD (pH = 7.4)
-0.6961376
Log P
1.2473729
Molar Refractivity
65.5452
Polarizability
25.003603
Polar Surface Area
46.33
Rotatable Bonds
2
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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