Molecule

ID:65912

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClO₄
Molecular Mass
192.59696
Exact Mass
192.01893645
Charge
0
InChI
InChI=1S/C7H9ClO4/c1-3-12-7(11)6(10)5(8)4(2)9/h5H,3H2,1-2H3
InChIKey
KJXBRTITCZOHRP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)C(C(=O)C)Cl
Isomeric Smiles
C(=O)(C(=O)C(C(=O)C)Cl)OCC
Calculated Properties
JChem
Acid pKa
6.7711377
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6405567
LogD (pH = 7.4)
0.9442753
Log P
1.6631967
Molar Refractivity
41.7918
Polarizability
16.577782
Polar Surface Area
60.44
Rotatable Bonds
5
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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