Molecule

ID:129199

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₃
Molecular Mass
321.36976
Exact Mass
321.13649347
Charge
0
InChI
InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3
InChIKey
NHDHVHZZCFYRSB-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
Isomeric Smiles
O(c1ncccc1)C(COc1ccc(Oc2ccccc2)cc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
4.75
LogD (pH = 5.5)
4.75
Log P
4.75
Rotatable Bonds
7
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.86
Polar Surface Area
40.58
Polarizability
34.83
Molar Refractivity
91.89
LOG S
-5.11
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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