Molecule

ID:79913

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)6-3-4-9(12)7(10)5-6/h3-5,12H,2H2,1H3
InChIKey
SRTOCDALRUBACC-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(c(c1)Cl)O
Isomeric Smiles
O=C(c1cc(c(cc1)O)Cl)CC
Calculated Properties
JChem
Acid pKa
6.2704277
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4644237
LogD (pH = 7.4)
1.4146049
Log P
2.5319085
Molar Refractivity
47.8734
Polarizability
18.415771
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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