Molecule

ID:39208

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₆N₂O₅
Molecular Mass
410.46294
Exact Mass
410.18417194
Charge
0
InChI
InChI=1S/C23H26N2O5/c1-23(2,3)30-22(28)25-20(21(26)27)11-16-13-24-19-10-9-17(12-18(16)19)29-14-15-7-5-4-6-8-15/h4-10,12-13,20,24H,11,14H2,1-3H3,(H,25,28)(H,26,27)
InChIKey
HPOOZLUZMYIOFF-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(OCc1ccccc1)cc2
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.8413568
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.5730133
LogD (pH = 7.4)
0.99237573
Log P
4.235276
Molar Refractivity
112.1516
Polarizability
44.7761
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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