Molecule

ID:128902

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15)9-11/h3-5,9,13,15H,2,6-8,10H2,1H3/t13-/m0/s1
InChIKey
WYEGTIGJSHGEID-ZDUSSCGKSA-N
Canonic Smiles
CCCN1CCO[C@@H](C1)c1cccc(c1)O
Isomeric Smiles
CCCN1CCO[C@@H](C1)c1cc(ccc1)O
Calculated Properties
JChem
Acid pKa
9.363505
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.69111747
LogD (pH = 7.4)
2.1380992
Log P
2.3316743
Molar Refractivity
64.5989
Polarizability
25.3076
Polar Surface Area
32.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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