Molecule

ID:79628

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇NO₆
Molecular Mass
401.45288
Exact Mass
401.18383759
Charge
0
InChI
InChI=1S/C22H27NO6/c1-14-18(20(25)29-22(2,3)4)16(11-12-17(24)27-5)19(23-14)21(26)28-13-15-9-7-6-8-10-15/h6-10,23H,11-13H2,1-5H3
InChIKey
AANSPGZSNZFENP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCc1c([nH]c(c1C(=O)OC(C)(C)C)C)C(=O)OCc1ccccc1
Isomeric Smiles
[nH]1c(c(c(c1C(=O)OCc1ccccc1)CCC(=O)OC)C(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
8.469414
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1858816
LogD (pH = 7.4)
4.1552806
Log P
4.1862903
Molar Refractivity
108.9905
Polarizability
41.926483
Polar Surface Area
94.69
Rotatable Bonds
11
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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