Molecule

ID:118860

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClO₄
Molecular Mass
200.5759
Exact Mass
199.98763632
Charge
0
InChI
InChI=1S/C8H5ClO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
NJKVZDOEWYNQIO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1Cl)C(=O)O
Isomeric Smiles
c1(c(c(C(=O)O)ccc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5784879
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.056937
LogD (pH = 7.4)
-5.040455
Log P
1.8924563
Molar Refractivity
45.3752
Polarizability
17.085493
Polar Surface Area
74.6
Rotatable Bonds
2
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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