Molecule

ID:101249

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₃
Molecular Mass
237.29486
Exact Mass
237.13649347
Charge
0
InChI
InChI=1S/C13H19NO3/c15-11-12-3-1-2-4-13(12)17-10-7-14-5-8-16-9-6-14/h1-4,15H,5-11H2
InChIKey
MJDMCSJTOOAYPS-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccc1OCCN1CCOCC1
Isomeric Smiles
N1(CCOc2c(CO)cccc2)CCOCC1
Calculated Properties
JChem
Acid pKa
14.705743
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.22248104
LogD (pH = 7.4)
0.79296464
Log P
0.8483689
Molar Refractivity
66.4307
Polarizability
25.999279
Polar Surface Area
41.93
Rotatable Bonds
5
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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