Molecule
ID:123779
General Information
Molecular Formula
C₁₁H₁₇ClN₂O₃
Molecular Mass
260.71728
Exact Mass
260.09277009
Charge
0
InChI
InChI=1S/C11H16N2O3.ClH/c1-15-8-3-4-9(10(7-8)16-2)13-11(14)5-6-12;/h3-4,7H,5-6,12H2,1-2H3,(H,13,14);1H
InChIKey
OFSNZOQADCCMFX-UHFFFAOYSA-N
Canonic Smiles
NCCC(=O)Nc1ccc(cc1OC)OC.Cl
Isomeric Smiles
N(c1c(cc(cc1)OC)OC)C(=O)CCN.Cl
Calculated Properties
JChem
Acid pKa
12.766362
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.7255268
LogD (pH = 7.4)
-1.5026911
Log P
0.20849654
Molar Refractivity
61.9065
Polarizability
23.623774
Polar Surface Area
73.58
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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