Molecule

ID:102484

General Information
Structure
Molecular Formula
C₆H₁₃ClN₂O₃
Molecular Mass
196.63202
Exact Mass
196.06146997
Charge
0
InChI
InChI=1S/C6H12N2O3.ClH/c1-2-11-6(10)4-8-5(9)3-7;/h2-4,7H2,1H3,(H,8,9);1H
InChIKey
DNIFIBGXDGNBHN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CNC(=O)CN.Cl
Isomeric Smiles
Cl.CCOC(=O)CNC(=O)CN
Calculated Properties
JChem
Acid pKa
12.478626
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.2427645
LogD (pH = 7.4)
-2.5595636
Log P
-1.7500567
Molar Refractivity
38.3246
Polarizability
15.367597
Polar Surface Area
81.42
Rotatable Bonds
5
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
No Data Available
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Molecule Details
References
Bioactivity
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