Molecule

ID:25452

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₃
Molecular Mass
349.42292
Exact Mass
349.1677936
Charge
0
InChI
InChI=1S/C22H23NO3/c1-13(2)12-26-17-7-5-6-16(10-17)20-11-19(22(24)25)18-9-14(3)8-15(4)21(18)23-20/h5-11,13H,12H2,1-4H3,(H,24,25)
InChIKey
REZZPNHDSLRTIP-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C)C
Isomeric Smiles
n1c2c(c(cc1c1cc(OCC(C)C)ccc1)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.60058
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.0305967
LogD (pH = 7.4)
2.5887744
Log P
5.935034
Molar Refractivity
102.2895
Polarizability
41.859463
Polar Surface Area
59.42
Rotatable Bonds
5
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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