Molecule

ID:123781

General Information
Structure
Molecular Formula
C₁₃H₁₇ClN₂O₃
Molecular Mass
284.73868
Exact Mass
284.09277009
Charge
0
InChI
InChI=1S/C13H16N2O3.ClH/c1-18-13(17)9-4-6-10(7-5-9)15-12(16)11-3-2-8-14-11;/h4-7,11,14H,2-3,8H2,1H3,(H,15,16);1H
InChIKey
ZDCLJJSNJHEAOA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)NC(=O)C1CCCN1.Cl
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)OC)cc1)C1NCCC1.Cl
Calculated Properties
JChem
Acid pKa
12.704326
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.8225746
LogD (pH = 7.4)
-0.67962486
Log P
1.3406374
Molar Refractivity
68.3669
Polarizability
25.962868
Polar Surface Area
67.43
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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