Molecule
ID:25432
General Information
Molecular Formula
C₂₂H₂₃NO₂
Molecular Mass
333.42352
Exact Mass
333.17287898
Charge
0
InChI
InChI=1S/C22H23NO2/c1-5-14(3)16-6-8-17(9-7-16)20-12-19(22(24)25)18-11-13(2)10-15(4)21(18)23-20/h6-12,14H,5H2,1-4H3,(H,24,25)
InChIKey
JBWQETQHHCHBJF-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)C(CC)C)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.6044643
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.6336913
LogD (pH = 7.4)
3.1917892
Log P
6.5379796
Molar Refractivity
100.8739
Polarizability
41.151985
Polar Surface Area
50.19
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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