Molecule

ID:39287

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀N₂O₅
Molecular Mass
416.426
Exact Mass
416.13722175
Charge
0
InChI
InChI=1S/C24H20N2O5/c27-22(28)13-25-23(29)15-9-11-16(12-10-15)26-24(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21H,13-14H2,(H,25,29)(H,26,30)(H,27,28)
InChIKey
KDFMTQUDCOODFY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)C(=O)NCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.3652296
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.4476432
LogD (pH = 7.4)
0.15698862
Log P
3.5684376
Molar Refractivity
115.6167
Polarizability
44.56537
Polar Surface Area
104.73
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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