Molecule

ID:40384

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-9(16)12-8-10(2-3-13(12)14)15-6-4-11(17)5-7-15/h2-3,8,11,17H,4-7,14H2,1H3
InChIKey
NAFBULKKBNMPCQ-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(c(c1)C(=O)C)N
Isomeric Smiles
c1(cc(N2CCC(CC2)O)ccc1N)C(=O)C
Calculated Properties
JChem
Acid pKa
15.142733
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.39012957
LogD (pH = 7.4)
0.7702414
Log P
0.7780708
Molar Refractivity
69.3141
Polarizability
25.442163
Polar Surface Area
66.56
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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