Molecule

ID:48497

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂O₂
Molecular Mass
248.3208
Exact Mass
248.15247789
Charge
0
InChI
InChI=1S/C14H20N2O2/c1-2-16(11-7-4-3-5-8-11)13-12(14(17)18)9-6-10-15-13/h6,9-11H,2-5,7-8H2,1H3,(H,17,18)
InChIKey
ZGPLSHBOQNETHB-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ncccc1C(=O)O)C1CCCCC1
Isomeric Smiles
c1(c(C(=O)O)cccn1)N(C1CCCCC1)CC
Calculated Properties
JChem
Acid pKa
2.433466
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.605362
LogD (pH = 7.4)
0.75272524
Log P
1.6469502
Molar Refractivity
71.6622
Polarizability
26.902925
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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