Molecule

ID:133123

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₅
Molecular Mass
256.25514
Exact Mass
256.10592162
Charge
0
InChI
InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)
InChIKey
XACKNLSZYYIACO-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1O)n1cc(CC)c(=O)[nH]c1=O
Isomeric Smiles
CCc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CO)O
Calculated Properties
JChem
Acid pKa
9.953265
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.67450005
LogD (pH = 7.4)
-0.6756842
Log P
-0.6744849
Molar Refractivity
60.013
Polarizability
23.815998
Polar Surface Area
99.1
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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