Molecule

ID:984

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₄
Molecular Mass
339.38504
Exact Mass
339.14705816
Charge
0
InChI
InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
InChIKey
XQYZDYMELSJDRZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
Isomeric Smiles
O(c1cc2c(nccc2cc1OC)Cc1cc(OC)c(OC)cc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.06
LogD (pH = 5.5)
2.49
Log P
3.08
Rotatable Bonds
6
H Donor
0
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
6.03
Polar Surface Area
49.81
Polarizability
36.60
Molar Refractivity
95.52
LOG S
-3.83
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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