Molecule

ID:129165

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₆
Molecular Mass
244.20138
Exact Mass
244.06953611
Charge
0
InChI
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
InChIKey
PTJWIQPHWPFNBW-GBNDHIKLSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c(=O)[nH]c1=O
Isomeric Smiles
O=c1[nH]cc(c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.12
LogD (pH = 5.5)
-3.10
Log P
-3.10
Rotatable Bonds
2
H Donor
5
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
8.64
Polar Surface Area
128.12
Polarizability
21.88
Molar Refractivity
52.44
LOG S
-0.96
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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