Molecule

ID:132168

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₆
Molecular Mass
258.22796
Exact Mass
258.08518618
Charge
0
InChI
InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
InChIKey
DWRXFEITVBNRMK-JXOAFFINSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
Cc1cn(c(=O)[nH]c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.02
LogD (pH = 5.5)
-2.02
Log P
-2.02
Rotatable Bonds
2
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
9.95
Polar Surface Area
119.33
Polarizability
24.00
Molar Refractivity
56.92
LOG S
-0.78
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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