Molecule

ID:7601

General Information
Structure
Molecular Formula
C₁₀H₉ClO₄
Molecular Mass
228.62906
Exact Mass
228.01893645
Charge
0
InChI
InChI=1S/C10H9ClO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
InChIKey
CMMPMNSOVLQGMJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Cl)cc(c1)C(=O)OC
Isomeric Smiles
c1c(cc(cc1Cl)C(=O)OC)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5842445
LogD (pH = 7.4)
2.5842445
Log P
2.5842445
Molar Refractivity
54.9134
Polarizability
21.14659
Polar Surface Area
52.6
Rotatable Bonds
4
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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