Molecule

ID:85564

General Information
Structure
Molecular Formula
C₉H₈Cl₂O
Molecular Mass
203.06522
Exact Mass
201.99522024
Charge
0
InChI
InChI=1S/C9H8Cl2O/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4H,5H2,1H3
InChIKey
XEUXCKGGBTVKCX-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1ccc(c(c1)C)Cl
Isomeric Smiles
Clc1c(cc(cc1)C(=O)CCl)C
Calculated Properties
JChem
Acid pKa
15.354131
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1857033
LogD (pH = 7.4)
3.1857033
Log P
3.1857033
Molar Refractivity
51.06
Polarizability
19.552433
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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