Molecule
ID:121532
General Information
Molecular Formula
C₂₀H₂₁NO₅
Molecular Mass
355.38444
Exact Mass
355.14197278
Charge
0
InChI
InChI=1S/C20H21NO5/c1-21(2)10-14-16(22)6-8-18-19(14)15(11-26-18)20(23)13-9-12(24-3)5-7-17(13)25-4/h5-9,11,22H,10H2,1-4H3
InChIKey
VRVWZVKLZZGFET-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(=O)c1coc2c1c(CN(C)C)c(cc2)O)OC
Isomeric Smiles
c1(c2c(c(ccc2oc1)O)CN(C)C)C(=O)c1c(ccc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
7.283281
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.19345814
LogD (pH = 7.4)
1.6549004
Log P
1.7943785
Molar Refractivity
98.9246
Polarizability
39.0454
Polar Surface Area
72.14
Rotatable Bonds
6
Lipinski's Rule of Five
true
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
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Molecule Details
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References
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Bioactivity
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