Molecule

ID:50546

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₃
Molecular Mass
335.39634
Exact Mass
335.15214354
Charge
0
InChI
InChI=1S/C21H21NO3/c1-3-8-18(9-4-1)16-23-14-15-24-21-20(12-7-13-22-21)25-17-19-10-5-2-6-11-19/h1-13H,14-17H2
InChIKey
PQHDJULJWZNDND-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)COCCOc1ncccc1OCc1ccccc1
Isomeric Smiles
c1cnc(c(c1)OCc1ccccc1)OCCOCc1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.4359746
LogD (pH = 7.4)
4.4366503
Log P
4.4366593
Molar Refractivity
97.4097
Polarizability
38.036255
Polar Surface Area
40.58
Rotatable Bonds
9
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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