Molecule

ID:29666

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₃
Molecular Mass
273.32696
Exact Mass
273.13649347
Charge
0
InChI
InChI=1S/C16H19NO3/c1-4-13(17-11-15-6-2-8-18-15)10-14(5-1)20-12-16-7-3-9-19-16/h1-2,4-6,8,10,16-17H,3,7,9,11-12H2
InChIKey
IQFXRYXHRAUJRE-UHFFFAOYSA-N
Canonic Smiles
C1COC(C1)COc1cccc(c1)NCc1ccco1
Isomeric Smiles
c1(occc1)CNc1cc(OCC2OCCC2)ccc1
Calculated Properties
JChem
Acid pKa
18.594007
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.491001
LogD (pH = 7.4)
2.4916532
Log P
2.4916615
Molar Refractivity
77.9732
Polarizability
29.61362
Polar Surface Area
43.63
Rotatable Bonds
6
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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