Molecule

ID:57048

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₂
Molecular Mass
333.42352
Exact Mass
333.17287898
Charge
0
InChI
InChI=1S/C22H23NO2/c1-5-14-6-11-19-17(12-14)18(21(24)25)13-20(23-19)15-7-9-16(10-8-15)22(2,3)4/h6-13H,5H2,1-4H3,(H,24,25)
InChIKey
CYGNEJJFMGIKTL-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)O
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.587094
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.4032364
LogD (pH = 7.4)
2.9723973
Log P
6.3246055
Molar Refractivity
100.3078
Polarizability
41.233143
Polar Surface Area
50.19
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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