Molecule

ID:39246

General Information
Structure
Molecular Formula
C₂₇H₂₄N₂O₄
Molecular Mass
440.49046
Exact Mass
440.17360726
Charge
0
InChI
InChI=1S/C27H24N2O4/c1-16-10-11-18-17(14-28-24(18)12-16)13-25(26(30)31)29-27(32)33-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-12,14,23,25,28H,13,15H2,1H3,(H,29,32)(H,30,31)
InChIKey
AZYYHRQGDYITPE-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1c[nH]c2c1ccc(c2)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(cc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
Calculated Properties
JChem
Acid pKa
3.9678469
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.773452
LogD (pH = 7.4)
2.136606
Log P
5.313827
Molar Refractivity
125.3238
Polarizability
50.5856
Polar Surface Area
91.42
Rotatable Bonds
7
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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