Molecule

ID:11189

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₄
Molecular Mass
259.68616
Exact Mass
259.06113561
Charge
0
InChI
InChI=1S/C11H13NO4.ClH/c13-11(14)6-12-5-8-7-15-9-3-1-2-4-10(9)16-8;/h1-4,8,12H,5-7H2,(H,13,14);1H
InChIKey
WJPZLISMTWMWCG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNCC1COc2c(O1)cccc2.Cl
Isomeric Smiles
O1c2c(OCC1CNCC(=O)O)cccc2.Cl
Calculated Properties
JChem
Acid pKa
1.2862815
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8116668
LogD (pH = 7.4)
-1.8140448
Log P
-1.8116935
Molar Refractivity
55.4946
Polarizability
22.244905
Polar Surface Area
67.79
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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