Molecule

ID:39288

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₈N₂O₅
Molecular Mass
402.39942
Exact Mass
402.12157169
Charge
0
InChI
InChI=1S/C23H18N2O5/c26-21(22(27)28)24-14-9-11-15(12-10-14)25-23(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20H,13H2,(H,24,26)(H,25,29)(H,27,28)
InChIKey
BJHUYQUJAABXQF-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)NC(=O)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)NC(=O)C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
2.2597
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.1462659
LogD (pH = 7.4)
0.69424206
Log P
4.2134423
Molar Refractivity
112.2149
Polarizability
42.928967
Polar Surface Area
104.73
Rotatable Bonds
6
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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