Molecule

ID:18073

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-2-16-13-9-12(6-5-11(13)10-15)14-7-3-4-8-14/h5-6,9-10H,2-4,7-8H2,1H3
InChIKey
LNRKGHTUBSKKLH-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1C=O)N1CCCC1
Isomeric Smiles
N1(c2cc(c(cc2)C=O)OCC)CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.398016
LogD (pH = 7.4)
2.3987172
Log P
2.3987262
Molar Refractivity
65.8234
Polarizability
24.356562
Polar Surface Area
29.54
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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