Molecule

ID:39498

General Information
Structure
Molecular Formula
C₂₆H₂₃NO₄
Molecular Mass
413.46512
Exact Mass
413.16270822
Charge
0
InChI
InChI=1S/C26H23NO4/c28-24(29)26(14-13-17-7-1-2-8-18(17)15-26)27-25(30)31-16-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h1-12,23H,13-16H2,(H,27,30)(H,28,29)
InChIKey
PRKGWEACQDXDDT-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCc2c(C1)cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)CC(CC2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.787036
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5473409
LogD (pH = 7.4)
1.9937702
Log P
5.2620587
Molar Refractivity
117.0714
Polarizability
46.552162
Polar Surface Area
75.63
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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