Molecule

ID:52953

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₄
Molecular Mass
202.59178
Exact Mass
202.00328638
Charge
0
InChI
InChI=1S/C8H7ClO4/c1-13-7-4(9)2-3-5(10)6(7)8(11)12/h2-3,10H,1H3,(H,11,12)
InChIKey
UDVPCPDQXIUAKI-UHFFFAOYSA-N
Canonic Smiles
COc1c(Cl)ccc(c1C(=O)O)O
Isomeric Smiles
c1cc(c(c(c1O)C(=O)O)OC)Cl
Calculated Properties
JChem
Acid pKa
2.2546375
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6401686
LogD (pH = 7.4)
-1.0954425
Log P
2.423637
Molar Refractivity
46.5631
Polarizability
17.826485
Polar Surface Area
66.76
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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