Molecule

ID:72003

General Information
Structure
Molecular Formula
C₇H₅ClO₄
Molecular Mass
188.5652
Exact Mass
187.98763632
Charge
0
InChI
InChI=1S/C7H5ClO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
InChIKey
SQVGSLMYJNTJQV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(O)c(c(c1)O)Cl
Isomeric Smiles
c1c(c(c(cc1C(=O)O)O)Cl)O
Calculated Properties
JChem
Acid pKa
3.6863763
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.186193
LogD (pH = 7.4)
-1.8229777
Log P
1.6277428
Molar Refractivity
42.0808
Polarizability
15.974062
Polar Surface Area
77.76
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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