Molecule

ID:30922

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-10-5-4-6-11(9-10)12(13(15)16)14-7-2-3-8-14/h4-6,9,12H,2-3,7-8H2,1H3,(H,15,16)
InChIKey
YXYDVDIAHHXZKT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cccc(c1)C)N1CCCC1
Isomeric Smiles
c1(C(N2CCCC2)C(=O)O)cc(ccc1)C
Calculated Properties
JChem
Acid pKa
1.7497764
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.20667283
LogD (pH = 7.4)
-0.20727016
Log P
-0.20664723
Molar Refractivity
63.0128
Polarizability
24.442924
Polar Surface Area
40.54
Rotatable Bonds
3
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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