Molecule

ID:30646

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀ClNO₃
Molecular Mass
261.7451
Exact Mass
261.11317119
Charge
0
InChI
InChI=1S/C12H19NO3.ClH/c1-4-10-9(8-13(5-2)6-3)7-11(16-10)12(14)15;/h7H,4-6,8H2,1-3H3,(H,14,15);1H
InChIKey
PTKQOVRNUZHEAF-UHFFFAOYSA-N
Canonic Smiles
CCc1oc(cc1CN(CC)CC)C(=O)O.Cl
Isomeric Smiles
c1(cc(oc1CC)C(=O)O)CN(CC)CC.Cl
Calculated Properties
JChem
Acid pKa
2.7517657
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6629971
LogD (pH = 7.4)
-0.6760763
Log P
-0.66294354
Molar Refractivity
63.4187
Polarizability
23.877457
Polar Surface Area
53.68
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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