Molecule
ID:119575
General Information
Molecular Formula
C₂₀H₂₁NO₄
Molecular Mass
339.38504
Exact Mass
339.14705816
Charge
0
InChI
InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1
InChIKey
VZTUIEROBZXUFA-MRXNPFEDSA-N
Canonic Smiles
COc1c(OC)ccc2c1CN1CCc3c([C@H]1C2)cc1c(c3)OCO1
Isomeric Smiles
N12[C@@H](c3c(cc4c(c3)OCO4)CC2)Cc2c(C1)c(c(cc2)OC)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.7994096
LogD (pH = 7.4)
3.081456
Log P
3.0865507
Molar Refractivity
94.196
Polarizability
36.53476
Polar Surface Area
40.16
Rotatable Bonds
2
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
No Data Available
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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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