Molecule

ID:39092

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₅NO₅
Molecular Mass
431.4804
Exact Mass
431.17327291
Charge
0
InChI
InChI=1S/C26H25NO5/c1-26(24(28)29,15-17-8-7-9-18(14-17)31-2)27-25(30)32-16-23-21-12-5-3-10-19(21)20-11-4-6-13-22(20)23/h3-14,23H,15-16H2,1-2H3,(H,27,30)(H,28,29)
InChIKey
BAQRRKLRSXHSAM-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CC(C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C
Isomeric Smiles
c1c(cc(cc1)CC(C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC
Calculated Properties
JChem
Acid pKa
3.6990194
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1769838
LogD (pH = 7.4)
1.6708697
Log P
4.976738
Molar Refractivity
120.3726
Polarizability
47.95035
Polar Surface Area
84.86
Rotatable Bonds
8
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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