Molecule

ID:118661

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClO₄
Molecular Mass
226.61318
Exact Mass
226.00328638
Charge
0
InChI
InChI=1S/C10H7ClO4/c11-4-5-1-10(14)15-9-3-8(13)7(12)2-6(5)9/h1-3,12-13H,4H2
InChIKey
MXYJYDJSJKEKSN-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(=O)oc2c1cc(O)c(c2)O
Isomeric Smiles
c12c(c(cc(=O)o1)CCl)cc(c(c2)O)O
Calculated Properties
JChem
Acid pKa
7.822575
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5473975
LogD (pH = 7.4)
1.4113761
Log P
1.5494443
Molar Refractivity
54.6181
Polarizability
20.681879
Polar Surface Area
66.76
Rotatable Bonds
1
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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