Molecule

ID:79911

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)7-5-6(10)3-4-9(7)12/h3-5,12H,2H2,1H3
InChIKey
IVNYWGRYCXKHDW-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1cc(Cl)ccc1O
Isomeric Smiles
O=C(c1cc(ccc1O)Cl)CC
Calculated Properties
JChem
Acid pKa
9.5927305
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1818738
LogD (pH = 7.4)
3.179152
Log P
3.1819086
Molar Refractivity
47.8734
Polarizability
18.392517
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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