Molecule

ID:53024

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₄
Molecular Mass
216.61836
Exact Mass
216.01893645
Charge
0
InChI
InChI=1S/C9H9ClO4/c1-13-8-4-6(10)2-3-7(8)14-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
PVUWZUAZEYECBS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)ccc1OCC(=O)O
Isomeric Smiles
c1(c(cc(cc1)Cl)OC)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0736172
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6551063
LogD (pH = 7.4)
-1.7252415
Log P
1.7399312
Molar Refractivity
49.8738
Polarizability
19.711573
Polar Surface Area
55.76
Rotatable Bonds
4
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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