Molecule

ID:39422

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₃NO₄
Molecular Mass
413.46512
Exact Mass
413.16270822
Charge
0
InChI
InChI=1S/C26H23NO4/c28-25(29)14-19-13-17-7-1-2-8-18(17)15-27(19)26(30)31-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-16H2,(H,28,29)/t19-/m0/s1
InChIKey
ZYNHEOMLCMDTDW-IBGZPJMESA-N
Canonic Smiles
OC(=O)C[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)C[C@H](N(C2)C(=O)OCC1c2c(c3c1cccc3)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.2704325
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5091016
LogD (pH = 7.4)
1.7770494
Log P
4.76137
Molar Refractivity
117.2717
Polarizability
46.54999
Polar Surface Area
66.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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