Molecule

ID:80901

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO₂
Molecular Mass
198.64614
Exact Mass
198.04475727
Charge
0
InChI
InChI=1S/C10H11ClO2/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-5H,6H2,1-2H3
InChIKey
BNLRVFJSVGTTGG-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(ccc1OC)C(=O)C
Isomeric Smiles
O=C(c1ccc(c(c1)CCl)OC)C
Calculated Properties
JChem
Acid pKa
16.242847
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9604641
LogD (pH = 7.4)
1.9604641
Log P
1.9604641
Molar Refractivity
52.7909
Polarizability
20.24888
Polar Surface Area
26.3
Rotatable Bonds
3
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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