Molecule

ID:133603

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₆
Molecular Mass
258.22796
Exact Mass
258.08518618
Charge
0
InChI
InChI=1S/C10H14N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2,6-8,13-15H,1,3-4H2,(H,11,16,17)
InChIKey
IPAVKOYJGUMINP-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1O)n1cc(CO)c(=O)[nH]c1=O
Isomeric Smiles
c1c(c(=O)[nH]c(=O)n1C1CC(C(O1)CO)O)CO
Calculated Properties
JChem
Acid pKa
9.590579
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.3998597
LogD (pH = 7.4)
-2.402584
Log P
-2.3998249
Molar Refractivity
57.1867
Polarizability
22.704432
Polar Surface Area
119.33
Rotatable Bonds
3
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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