Molecule

ID:51221

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₃NO₄
Molecular Mass
413.46512
Exact Mass
413.16270822
Charge
0
InChI
InChI=1S/C26H23NO4/c28-25(29)24(16-8-11-18-9-2-1-3-10-18)27-26(30)31-17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23/h1-15,23-24H,16-17H2,(H,27,30)(H,28,29)/b11-8+
InChIKey
ZFMHHKMOLFNMMV-DHZHZOJOSA-N
Canonic Smiles
O=C(NC(C(=O)O)C/C=C/c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)C/C=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
3.8953118
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7013447
LogD (pH = 7.4)
2.095552
Log P
5.311559
Molar Refractivity
119.5147
Polarizability
47.127583
Polar Surface Area
75.63
Rotatable Bonds
8
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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