Molecule
ID:119872
General Information
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-14-7-4-3-6-8(5-12)16-11(13)9(6)10(7)15-2/h3-4,8H,5,12H2,1-2H3
InChIKey
JIRTYXPBFWHBDA-UHFFFAOYSA-N
Canonic Smiles
NCC1OC(=O)c2c1ccc(c2OC)OC
Isomeric Smiles
c12C(=O)OC(c1ccc(c2OC)OC)CN
Calculated Properties
JChem
Acid pKa
14.825014
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3282325
LogD (pH = 7.4)
-0.8282356
Log P
0.47539082
Molar Refractivity
57.1843
Polarizability
22.456528
Polar Surface Area
70.78
Rotatable Bonds
3
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
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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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