Molecule

ID:17366

General Information
Structure
Molecular Formula
C₆H₁₂ClNO₂
Molecular Mass
165.61798
Exact Mass
165.05565631
Charge
0
InChI
InChI=1S/C6H12ClNO2/c1-5(4-10-2)8-6(9)3-7/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
KVDXSPZBMCWJLL-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)CCl)COC
Isomeric Smiles
N(C(COC)C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
12.96204
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.10033105
LogD (pH = 7.4)
0.10033001
Log P
0.10033106
Molar Refractivity
39.5781
Polarizability
15.597443
Polar Surface Area
38.33
Rotatable Bonds
4
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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