Molecule

ID:25431

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₂
Molecular Mass
333.42352
Exact Mass
333.17287898
Charge
0
InChI
InChI=1S/C22H23NO2/c1-13-10-14(2)20-17(11-13)18(21(24)25)12-19(23-20)15-6-8-16(9-7-15)22(3,4)5/h6-12H,1-5H3,(H,24,25)
InChIKey
PPDVWLBSLJOYDQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)O
Isomeric Smiles
n1c2c(c(cc1c1ccc(C(C)(C)C)cc1)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.6043565
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.489168
LogD (pH = 7.4)
3.0472665
Log P
6.393458
Molar Refractivity
100.748
Polarizability
41.151375
Polar Surface Area
50.19
Rotatable Bonds
3
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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