Molecule

ID:14032

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆ClNO₃
Molecular Mass
209.67054
Exact Mass
209.08187106
Charge
0
InChI
InChI=1S/C8H15NO3.ClH/c1-7(8(10)11)6-9-2-4-12-5-3-9;/h7H,2-6H2,1H3,(H,10,11);1H
InChIKey
BRXVHGVQSOVEGL-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)CN1CCOCC1.Cl
Isomeric Smiles
N1(CC(C(=O)O)C)CCOCC1.Cl
Calculated Properties
JChem
Acid pKa
3.633035
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.4609883
LogD (pH = 7.4)
-2.5433497
Log P
-2.4603593
Molar Refractivity
44.4211
Polarizability
17.513292
Polar Surface Area
49.77
Rotatable Bonds
3
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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