Molecule

ID:7405

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₄
Molecular Mass
216.61836
Exact Mass
216.01893645
Charge
0
InChI
InChI=1S/C9H9ClO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12)
InChIKey
CHMWIAHMSOASPM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)O)c(cc1OC)Cl
Isomeric Smiles
c1c(c(cc(c1C(=O)O)Cl)OC)OC
Calculated Properties
JChem
Acid pKa
3.1404796
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.41346806
LogD (pH = 7.4)
-1.5358078
Log P
1.9195309
Molar Refractivity
51.0454
Polarizability
19.706375
Polar Surface Area
55.76
Rotatable Bonds
3
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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