Molecule

ID:34741

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₃
Molecular Mass
200.61896
Exact Mass
200.02402183
Charge
0
InChI
InChI=1S/C9H9ClO3/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
OARWXDXELDVNOC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cl)CC(=O)O
Isomeric Smiles
c1(c(ccc(c1)CC(=O)O)OC)Cl
Calculated Properties
JChem
Acid pKa
3.6242757
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.1854333
LogD (pH = 7.4)
-1.277046
Log P
2.0573676
Molar Refractivity
48.6336
Polarizability
18.993252
Polar Surface Area
46.53
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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