Molecule

ID:106126

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)
InChIKey
PTJWIQPHWPFNBW-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)c1c[nH]c(=O)[nH]c1=O
Isomeric Smiles
OCC1OC(C(O)C1O)c1c[nH]c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.549382
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.100186
LogD (pH = 7.4)
-3.103181
Log P
-3.100148
Molar Refractivity
52.440998
Polarizability
20.901344
Polar Surface Area
128.12
Rotatable Bonds
2
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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