Molecule

ID:25451

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₃
Molecular Mass
349.42292
Exact Mass
349.1677936
Charge
0
InChI
InChI=1S/C22H23NO3/c1-4-5-9-26-17-8-6-7-16(12-17)20-13-19(22(24)25)18-11-14(2)10-15(3)21(18)23-20/h6-8,10-13H,4-5,9H2,1-3H3,(H,24,25)
InChIKey
NLWQQBSQOWCJFH-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
n1c2c(c(cc1c1cc(OCCCC)ccc1)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.6005805
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.110193
LogD (pH = 7.4)
2.6683702
Log P
6.0146294
Molar Refractivity
102.4189
Polarizability
41.859474
Polar Surface Area
59.42
Rotatable Bonds
6
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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