Molecule

ID:53546

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₃
Molecular Mass
200.61896
Exact Mass
200.02402183
Charge
0
InChI
InChI=1S/C9H9ClO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-5H,1-2H3
InChIKey
KTLBJNXLHDMIRZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)c(cc1OC)Cl
Isomeric Smiles
c1(c(cc(c(c1)OC)OC)Cl)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9744503
LogD (pH = 7.4)
1.9744503
Log P
1.9744503
Molar Refractivity
50.3732
Polarizability
19.19713
Polar Surface Area
35.53
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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