Molecule

ID:120081

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₄
Molecular Mass
275.72862
Exact Mass
275.09243574
Charge
0
InChI
InChI=1S/C12H17NO4.ClH/c1-16-10-4-3-9(7-11(10)17-2)8-13-6-5-12(14)15;/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15);1H
InChIKey
JYIRJECXQKIQNZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CNCCC(=O)O)ccc1OC.Cl
Isomeric Smiles
C(=O)(CCNCc1cc(c(cc1)OC)OC)O.Cl
Calculated Properties
JChem
Acid pKa
2.8901715
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5410451
LogD (pH = 7.4)
-1.543354
Log P
-1.5405288
Molar Refractivity
63.0164
Polarizability
24.78899
Polar Surface Area
67.79
Rotatable Bonds
7
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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