Molecule

ID:28969

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₃
Molecular Mass
287.35354
Exact Mass
287.15214354
Charge
0
InChI
InChI=1S/C17H21NO3/c1-19-14-6-4-13(5-7-14)10-11-18-16-12-15(20-2)8-9-17(16)21-3/h4-9,12,18H,10-11H2,1-3H3
InChIKey
HOSYTNORBYRNKX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCNc1cc(OC)ccc1OC
Isomeric Smiles
c1(cc(ccc1OC)OC)NCCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
19.914799
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.922473
LogD (pH = 7.4)
2.9852817
Log P
2.9861445
Molar Refractivity
85.009
Polarizability
32.22054
Polar Surface Area
39.72
Rotatable Bonds
7
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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