Molecule

ID:45641

General Information
Structure
Molecular Formula
C₈H₁₆ClNO₃
Molecular Mass
209.67054
Exact Mass
209.08187106
Charge
0
InChI
InChI=1S/C8H15NO3.ClH/c1-11-6-8(10)12-5-7-2-3-9-4-7;/h7,9H,2-6H2,1H3;1H
InChIKey
VYIBJLDJDNWODQ-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)OCC1CNCC1.Cl
Isomeric Smiles
C(=O)(OCC1CNCC1)COC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.790701
LogD (pH = 7.4)
-3.6839006
Log P
-0.5502262
Molar Refractivity
44.1408
Polarizability
17.755844
Polar Surface Area
47.56
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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