Molecule

ID:131431

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)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)
InChIKey
QSUILVWOWLUOEU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1O)O)O
Isomeric Smiles
c1cc(ccc1[N+](=O)[O-])OC1C(C(C(C(O1)C(=O)O)O)O)O
Calculated Properties
JChem
Acid pKa
2.7867358
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-2.9905224
LogD (pH = 7.4)
-3.833205
Log P
-0.33812886
Molar Refractivity
67.3754
Polarizability
26.670088
Polar Surface Area
162.27
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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