Molecule

ID:112853

General Information
Structure
MolImage
Molecular Formula
C₆H₉ClO₃
Molecular Mass
164.58686
Exact Mass
164.02402183
Charge
0
InChI
InChI=1S/C6H9ClO3/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3
InChIKey
JCAZSWWHFJVFPP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCCC(=O)Cl
Isomeric Smiles
COC(=O)CCCC(=O)Cl
Calculated Properties
JChem
Acid pKa
19.357754
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7253094
LogD (pH = 7.4)
0.7253094
Log P
0.7253094
Molar Refractivity
36.7656
Polarizability
14.624088
Polar Surface Area
43.37
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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