Molecule

ID:44488

General Information
Structure
Molecular Formula
C₁₁H₁₄ClNO₄
Molecular Mass
259.68616
Exact Mass
259.06113561
Charge
0
InChI
InChI=1S/C11H13NO4.ClH/c1-14-11(13)5-8(12)7-2-3-9-10(4-7)16-6-15-9;/h2-4,8H,5-6,12H2,1H3;1H
InChIKey
IVKKOAMWYVPZCG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(c1ccc2c(c1)OCO2)N.Cl
Isomeric Smiles
C(C(=O)OC)C(c1cc2c(OCO2)cc1)N.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1791663
LogD (pH = 7.4)
-0.70412177
Log P
0.6429049
Molar Refractivity
55.5216
Polarizability
22.481258
Polar Surface Area
70.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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