Molecule

ID:18992

General Information
Structure
Molecular Formula
C₁₀H₁₁ClO₂
Molecular Mass
198.64614
Exact Mass
198.04475727
Charge
0
InChI
InChI=1S/C10H11ClO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)
InChIKey
DFLJNMPGPGFGBR-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Cc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(C(Cc1ccc(Cl)cc1)C)O
Calculated Properties
JChem
Acid pKa
4.120715
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8086054
LogD (pH = 7.4)
0.11679074
Log P
3.2025938
Molar Refractivity
51.3459
Polarizability
20.085066
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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