Molecule

ID:39237

General Information
Structure
Molecular Formula
C₂₆H₂₂N₂O₅
Molecular Mass
442.46328
Exact Mass
442.15287181
Charge
0
InChI
InChI=1S/C26H22N2O5/c29-16-9-10-23-21(12-16)15(13-27-23)11-24(25(30)31)28-26(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,12-13,22,24,27,29H,11,14H2,(H,28,32)(H,30,31)
InChIKey
LORJESUTFPMFAV-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
Calculated Properties
JChem
Acid pKa
3.741299
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.7378979
LogD (pH = 7.4)
1.2054808
Log P
4.49684
Molar Refractivity
122.2635
Polarizability
49.401646
Polar Surface Area
111.65
Rotatable Bonds
7
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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