Molecule

ID:18737

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₃
Molecular Mass
200.61896
Exact Mass
200.02402183
Charge
0
InChI
InChI=1S/C9H9ClO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
OWHJDUCBLVMRBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCOc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(CCOc1ccc(Cl)cc1)O
Calculated Properties
JChem
Acid pKa
3.702885
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33859566
LogD (pH = 7.4)
-1.1696936
Log P
2.1346152
Molar Refractivity
48.11
Polarizability
18.971254
Polar Surface Area
46.53
Rotatable Bonds
4
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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