Molecule
ID:119003
General Information
Molecular Formula
C₁₉H₂₅NO₄
Molecular Mass
331.4061
Exact Mass
331.17835829
Charge
0
InChI
InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+
InChIKey
PBWIOAMUZKICDN-JLHYYAGUSA-N
Canonic Smiles
C/C(=C\COc1cc(=O)[nH]c2c1cccc2)/CCC(C(O)(C)C)O
Isomeric Smiles
c1c(c2c([nH]c1=O)cccc2)OC/C=C(/CCC(C(O)(C)C)O)\C
Calculated Properties
JChem
Acid pKa
12.961708
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.8369443
LogD (pH = 7.4)
1.8369433
Log P
1.8369443
Molar Refractivity
97.1911
Polarizability
36.24867
Polar Surface Area
78.79
Rotatable Bonds
7
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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