Molecule

ID:131496

General Information
Structure
MolImage
Molecular Formula
C₁₆H₃₀N₂O₁₁
Molecular Mass
426.4162
Exact Mass
426.18495979
Charge
0
InChI
InChI=1S/C16H30N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h8-16,19-21,24-27H,3-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9-,10-,11-,12+,13-,14-,15+,16+/m1/s1
InChIKey
FDGQWKLGVGRMBF-PONUSFIHSA-N
Canonic Smiles
OC[C@H]([C@@H]([C@H]([C@H](NC(=O)C)CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O
Isomeric Smiles
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]([C@@H](CO)O)[C@H]([C@@H](CO)NC(=O)C)O)CO)O)O
Calculated Properties
JChem
Acid pKa
12.126342
H Acceptors
11
H Donor
9
LogD (pH = 5.5)
-6.076925
LogD (pH = 7.4)
-6.0769324
Log P
-6.076925
Molar Refractivity
93.0195
Polarizability
38.087734
Polar Surface Area
218.27
Rotatable Bonds
10
Lipinski's Rule of Five
false
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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