Molecule

ID:44965

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-14-11(15-2)7-3-10-9(12-5-7)4-8(6-13)16-10/h3-5,11,13H,6H2,1-2H3
InChIKey
IUKSSQUGXRZDRX-UHFFFAOYSA-N
Canonic Smiles
OCc1oc2c(c1)ncc(c2)C(OC)OC
Isomeric Smiles
c1(cnc2c(c1)oc(c2)CO)C(OC)OC
Calculated Properties
JChem
Acid pKa
13.601797
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6076605
LogD (pH = 7.4)
0.60787475
Log P
0.6078778
Molar Refractivity
56.4118
Polarizability
23.185587
Polar Surface Area
64.72
Rotatable Bonds
4
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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