Molecule

ID:9690

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₂
Molecular Mass
184.61956
Exact Mass
184.02910721
Charge
0
InChI
InChI=1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
InChIKey
CLTDVBQNUHHYCA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cccc(c1)Cl
Isomeric Smiles
c1cc(cc(c1)CCC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
4.0200872
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1694015
LogD (pH = 7.4)
-0.48782766
Log P
2.6596074
Molar Refractivity
46.7714
Polarizability
18.25305
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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