Molecule

ID:9689

General Information
Structure
Molecular Formula
C₉H₉ClO₂
Molecular Mass
184.61956
Exact Mass
184.02910721
Charge
0
InChI
InChI=1S/C9H9ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
KZMDFTFGWIVSNQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccccc1Cl
Isomeric Smiles
c1ccc(c(c1)CCC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
4.019693
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1690232
LogD (pH = 7.4)
-0.48805833
Log P
2.6596074
Molar Refractivity
46.7714
Polarizability
18.255367
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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