Molecule

ID:133308

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)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1
InChIKey
IFBHRQDFSNCLOZ-IIRVCBMXSA-N
Canonic Smiles
OC[C@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
c1cc(ccc1[N+](=O)[O-])O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
Calculated Properties
JChem
Acid pKa
12.200142
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.6584035
LogD (pH = 7.4)
-0.6584103
Log P
-0.6584034
Molar Refractivity
67.508
Polarizability
26.651247
Polar Surface Area
145.2
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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