Molecule

ID:79910

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₂
Molecular Mass
184.61956
Exact Mass
184.02910721
Charge
0
InChI
InChI=1S/C9H9ClO2/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,12H,2H2,1H3
InChIKey
PQDGSZQBDYECBM-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(cc1O)Cl
Isomeric Smiles
O=C(c1ccc(cc1O)Cl)CC
Calculated Properties
JChem
Acid pKa
9.388509
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1818528
LogD (pH = 7.4)
3.1775064
Log P
3.1819086
Molar Refractivity
47.8734
Polarizability
18.403435
Polar Surface Area
37.3
Rotatable Bonds
2
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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