Molecule
ID:85868
General Information
Molecular Formula
C₁₃H₁₇NO₅
Molecular Mass
267.27778
Exact Mass
267.11067265
Charge
0
InChI
InChI=1S/C13H17NO5/c1-5-18-13(17)12-7(2)11(8(3)15)10(14-12)6-19-9(4)16/h14H,5-6H2,1-4H3
InChIKey
RXELAUDTOWNGKR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c(c(c1C)C(=O)C)COC(=O)C
Isomeric Smiles
[nH]1c(c(c(c1COC(=O)C)C(=O)C)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.912276
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9982469
LogD (pH = 7.4)
0.9970922
Log P
0.99826163
Molar Refractivity
68.7571
Polarizability
26.181198
Polar Surface Area
85.46
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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