Molecule

ID:25429

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₂
Molecular Mass
333.42352
Exact Mass
333.17287898
Charge
0
InChI
InChI=1S/C22H23NO2/c1-4-5-6-16-7-9-17(10-8-16)20-13-19(22(24)25)18-12-14(2)11-15(3)21(18)23-20/h7-13H,4-6H2,1-3H3,(H,24,25)
InChIKey
MOQCFXNTUGVSQN-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)CCCC)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.604625
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.791243
LogD (pH = 7.4)
3.3493402
Log P
6.6955295
Molar Refractivity
100.9263
Polarizability
41.15273
Polar Surface Area
50.19
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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