Molecule

ID:24082

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₄
Molecular Mass
273.71274
Exact Mass
273.07678568
Charge
0
InChI
InChI=1S/C12H15NO4.ClH/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2;/h4-5,9,13H,3,6H2,1-2H3,(H,14,15);1H
InChIKey
ROWPWZMWICGKBY-UHFFFAOYSA-N
Canonic Smiles
COc1cc2CC(NCc2cc1OC)C(=O)O.Cl
Isomeric Smiles
c12c(cc(c(c2)OC)OC)CNC(C1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
1.3215396
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5250267
LogD (pH = 7.4)
-1.5323375
Log P
-1.5250138
Molar Refractivity
61.3719
Polarizability
24.06908
Polar Surface Area
67.79
Rotatable Bonds
3
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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