Molecule

ID:102657

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₈
Molecular Mass
301.2494
Exact Mass
301.07976645
Charge
0
InChI
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1
InChIKey
KUWPCJHYPSUOFW-YBXAARCKSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
[O-][N+](=O)c1c(O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)cccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.66
LogD (pH = 5.5)
-0.66
Log P
-0.66
Rotatable Bonds
4
H Donor
4
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
12.20
Polar Surface Area
142.52
Polarizability
27.33
Molar Refractivity
66.50
LOG S
-2.14
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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