Molecule

ID:1048

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₇NO₉
Molecular Mass
497.49388
Exact Mass
497.16858145
Charge
0
InChI
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1
InChIKey
XDXDZDZNSLXDNA-TZNDIEGXSA-N
Canonic Smiles
O[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C
Isomeric Smiles
O([C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C)[C@@H]1O[C@H]([C@@H](O)[C@@H](N)C1)C
Calculated Properties
JChem
Acid pKa
9.54545
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-0.46867308
LogD (pH = 7.4)
0.69595975
Log P
1.8979983
Molar Refractivity
126.4283
Polarizability
49.47403
Polar Surface Area
176.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.69
LOG S
-2.81
Solubility (Water)
7.72e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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