Molecule

ID:126066

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₀N₂O₅
Molecular Mass
404.4153
Exact Mass
404.13722175
Charge
0
InChI
InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1
InChIKey
SPPTWHFVYKCNNK-FQEVSTJZSA-N
Canonic Smiles
O=C([C@@H](NC(=O)c1ccccc1)Cc1ccc(cc1)O)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
O=C(O)c1ccc(cc1)NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
4.157471
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
2.1798987
LogD (pH = 7.4)
0.47363257
Log P
3.5389557
Molar Refractivity
112.745
Polarizability
42.013195
Polar Surface Area
115.73
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
No Data Available
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Molecule Details
References
Bioactivity
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