Molecule

ID:135641

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₇NO₁₀
Molecular Mass
519.44996309
Exact Mass
519.17730515
Charge
0
InChI
InChI=1S/C26H27NO10/c1-26(2,3)37-25(33)35-21(28)13-12-20(22(29)30)27-23(31)36-24(32)34-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,27,31)(H,29,30)/i12+1,13+1,20+1,21+1,22+1,27+1
InChIKey
FDYBNOVXBMCGNW-CKXUOWENSA-N
Canonic Smiles
O=C([15NH][13CH]([13C](=O)O)[13CH2][13CH2][13C](=O)OC(=O)OC(C)(C)C)OC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
CC(C)(C)OC(=O)O[13C](=O)[13CH2][13CH2][13CH]([13C](=O)O)[15NH]C(=O)OC(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
2.960187
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.161746
LogD (pH = 7.4)
1.1813351
Log P
4.6604667
Molar Refractivity
126.5278
Polarizability
51.125175
Polar Surface Area
154.53
Rotatable Bonds
14
Lipinski's Rule of Five
false
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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