Molecule

ID:39223

General Information
Structure
Molecular Formula
C₂₃H₂₆N₂O₅
Molecular Mass
410.46294
Exact Mass
410.18417194
Charge
0
InChI
InChI=1S/C23H26N2O5/c1-23(2,3)30-22(28)25-18(21(26)27)12-16-13-24-20-17(16)10-7-11-19(20)29-14-15-8-5-4-6-9-15/h4-11,13,18,24H,12,14H2,1-3H3,(H,25,28)(H,26,27)
InChIKey
BKGXDFLPMKQUPY-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)Cc1c[nH]c2c1cccc2OCc1ccccc1
Isomeric Smiles
c1cc(c2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.8883302
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.6183312
LogD (pH = 7.4)
1.015695
Log P
4.235276
Molar Refractivity
112.1516
Polarizability
44.78234
Polar Surface Area
100.65
Rotatable Bonds
9
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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