Molecule

ID:131375

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₉
Molecular Mass
315.23292
Exact Mass
315.059031
Charge
0
InChI
InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-4-2-1-3-5(6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)
InChIKey
UADVJQJTJSOJOQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1OC(Oc2ccccc2[N+](=O)[O-])C(C(C1O)O)O
Isomeric Smiles
c1ccc(c(c1)[N+](=O)[O-])OC1C(C(C(C(O1)C(=O)O)O)O)O
Calculated Properties
JChem
Acid pKa
2.6926882
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-3.0707154
LogD (pH = 7.4)
-3.8396924
Log P
-0.33812886
Molar Refractivity
67.3754
Polarizability
26.673286
Polar Surface Area
162.27
Rotatable Bonds
4
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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