Molecule

ID:42560

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃ClN₂O₃
Molecular Mass
196.63202
Exact Mass
196.06146997
Charge
0
InChI
InChI=1S/C6H12N2O3.ClH/c7-11-5-6(9)8-1-3-10-4-2-8;/h1-5,7H2;1H
InChIKey
YGYOGLAIIVQRQC-UHFFFAOYSA-N
Canonic Smiles
NOCC(=O)N1CCOCC1.Cl
Isomeric Smiles
C(=O)(N1CCOCC1)CON.Cl
Calculated Properties
JChem
Acid pKa
18.031832
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4666697
LogD (pH = 7.4)
-1.4626942
Log P
-1.4626433
Molar Refractivity
39.1057
Polarizability
15.266311
Polar Surface Area
64.79
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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