Molecule

ID:105192

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₃
Molecular Mass
337.41222
Exact Mass
337.1677936
Charge
0
InChI
InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)
InChIKey
GAMRBCZMOOMBSQ-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ccc(cc1)/C=C/C(=O)Nc1ccccc1C(=O)O
Isomeric Smiles
CCCCCc1ccc(/C=C/C(=O)Nc2c(cccc2)C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.5528402
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.228843
LogD (pH = 7.4)
2.8107445
Log P
6.1696672
Molar Refractivity
102.0386
Polarizability
37.929955
Polar Surface Area
66.4
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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