Molecule

ID:110644

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClO₄
Molecular Mass
200.5759
Exact Mass
199.98763632
Charge
0
InChI
InChI=1S/C8H5ClO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
DVIPPHSQIBKWSA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)O)C(=O)O
Isomeric Smiles
OC(=O)c1ccc(Cl)cc1C(=O)O
Calculated Properties
JChem
Acid pKa
2.8254251
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0822517
LogD (pH = 7.4)
-3.5967686
Log P
1.8924563
Molar Refractivity
45.3752
Polarizability
17.058298
Polar Surface Area
74.6
Rotatable Bonds
2
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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