Molecule

ID:57079

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₃
Molecular Mass
321.36976
Exact Mass
321.13649347
Charge
0
InChI
InChI=1S/C20H19NO3/c1-4-24-15-7-5-6-14(10-15)18-11-17(20(22)23)16-9-8-12(2)13(3)19(16)21-18/h5-11H,4H2,1-3H3,(H,22,23)
InChIKey
WWMMBNQMQRCFKF-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)C
Isomeric Smiles
c1c(c(c2c(c1)c(cc(n2)c1cccc(c1)OCC)C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.598268
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1325514
LogD (pH = 7.4)
1.6975794
Log P
5.0475388
Molar Refractivity
93.2939
Polarizability
38.16625
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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