Molecule

ID:120094

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClNO₃
Molecular Mass
273.7558
Exact Mass
273.11317119
Charge
0
InChI
InChI=1S/C13H19NO3.ClH/c1-10(2)17-12-5-3-11(4-6-12)9-14-8-7-13(15)16;/h3-6,10,14H,7-9H2,1-2H3,(H,15,16);1H
InChIKey
WCQNANWPUWFYCM-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)CNCCC(=O)O)C.Cl
Isomeric Smiles
C(=O)(CCNCc1ccc(OC(C)C)cc1)O.Cl
Calculated Properties
JChem
Acid pKa
3.3257685
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6113788
LogD (pH = 7.4)
-0.6113392
Log P
-0.6098007
Molar Refractivity
65.7206
Polarizability
25.928568
Polar Surface Area
58.56
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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