Molecule

ID:39239

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₄N₂O₅
Molecular Mass
456.48986
Exact Mass
456.16852188
Charge
0
InChI
InChI=1S/C27H24N2O5/c1-33-17-10-11-24-22(13-17)16(14-28-24)12-25(26(30)31)29-27(32)34-15-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-11,13-14,23,25,28H,12,15H2,1H3,(H,29,32)(H,30,31)
InChIKey
LOSXXKTXEHICBG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC
Calculated Properties
JChem
Acid pKa
3.7795744
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.9208086
LogD (pH = 7.4)
1.3710904
Log P
4.642734
Molar Refractivity
126.7458
Polarizability
51.3191
Polar Surface Area
100.65
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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