Molecule

ID:42224

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c1-10(16)11-5-6-13(12(14)9-11)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3
InChIKey
XWGSSJKRNQYKBU-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1N1CCCCC1)C(=O)C
Isomeric Smiles
c1(N2CCCCC2)c(cc(C(=O)C)cc1)N
Calculated Properties
JChem
Acid pKa
16.595848
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6529881
LogD (pH = 7.4)
1.6602836
Log P
1.6603774
Molar Refractivity
67.7318
Polarizability
24.820824
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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