Molecule

ID:18990

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO₂
Molecular Mass
198.64614
Exact Mass
198.04475727
Charge
0
InChI
InChI=1S/C10H11ClO2/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3,(H,12,13)
InChIKey
CBKRIEHLKJRGGM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1ccccc1Cl)C
Isomeric Smiles
C(=O)(C(Cc1c(Cl)cccc1)C)O
Calculated Properties
JChem
Acid pKa
4.1203375
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8082458
LogD (pH = 7.4)
0.11654941
Log P
3.2025938
Molar Refractivity
51.3459
Polarizability
20.087826
Polar Surface Area
37.3
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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