Molecule

ID:85394

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClO₄
Molecular Mass
240.63976
Exact Mass
240.01893645
Charge
0
InChI
InChI=1S/C11H9ClO4/c1-15-5-6-2-11(14)16-10-4-9(13)8(12)3-7(6)10/h2-4,13H,5H2,1H3
InChIKey
KHLHZGTZWJOFOC-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(=O)oc2c1cc(Cl)c(c2)O
Isomeric Smiles
o1c2cc(c(cc2c(cc1=O)COC)Cl)O
Calculated Properties
JChem
Acid pKa
6.1549606
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6594824
LogD (pH = 7.4)
0.53073204
Log P
1.7455889
Molar Refractivity
59.1422
Polarizability
22.6445
Polar Surface Area
55.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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