Molecule

ID:39137

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₃NO₄
Molecular Mass
413.46512
Exact Mass
413.16270822
Charge
0
InChI
InChI=1S/C26H23NO4/c28-25(29)24-15-14-23(17-8-2-1-3-9-17)27(24)26(30)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-24H,14-16H2,(H,28,29)/t23-,24+/m0/s1
InChIKey
JEEBFSSXASHKSF-BJKOFHAPSA-N
Canonic Smiles
OC(=O)[C@H]1CC[C@H](N1C(=O)OCC1c2ccccc2c2c1cccc2)c1ccccc1
Isomeric Smiles
c1ccc(cc1)[C@H]1N([C@H](CC1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8404262
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4390616
LogD (pH = 7.4)
1.8588732
Log P
5.102223
Molar Refractivity
116.549
Polarizability
46.552536
Polar Surface Area
66.84
Rotatable Bonds
5
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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