Molecule

ID:35170

General Information
Structure
Molecular Formula
C₁₂H₁₈ClNO₄
Molecular Mass
275.72862
Exact Mass
275.09243574
Charge
0
InChI
InChI=1S/C12H17NO4.ClH/c1-3-17-10-5-4-8(6-11(10)16-2)9(13)7-12(14)15;/h4-6,9H,3,7,13H2,1-2H3,(H,14,15);1H
InChIKey
QRRYBRNEECSSHK-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1OC)C(CC(=O)O)N.Cl
Isomeric Smiles
C(C(=O)O)C(c1cc(c(cc1)OCC)OC)N.Cl
Calculated Properties
JChem
Acid pKa
3.303381
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3495933
LogD (pH = 7.4)
-1.3490365
Log P
-1.3480452
Molar Refractivity
62.6606
Polarizability
24.788334
Polar Surface Area
81.78
Rotatable Bonds
6
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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