Molecule

ID:25442

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₃
Molecular Mass
321.36976
Exact Mass
321.13649347
Charge
0
InChI
InChI=1S/C20H19NO3/c1-4-24-15-7-5-14(6-8-15)18-11-17(20(22)23)16-10-12(2)9-13(3)19(16)21-18/h5-11H,4H2,1-3H3,(H,22,23)
InChIKey
HDZCHAZXWZNVBF-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)OCC)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.6060839
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.143276
LogD (pH = 7.4)
1.701364
Log P
5.0475388
Molar Refractivity
93.2939
Polarizability
38.162724
Polar Surface Area
59.42
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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