Molecule

ID:21726

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₃
Molecular Mass
200.61896
Exact Mass
200.02402183
Charge
0
InChI
InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
InChIKey
DKHJWWRYTONYHB-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Oc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(C(Oc1ccc(Cl)cc1)C)O
Calculated Properties
JChem
Acid pKa
3.267151
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.25238496
LogD (pH = 7.4)
-0.96648675
Log P
2.4663668
Molar Refractivity
47.9045
Polarizability
18.970926
Polar Surface Area
46.53
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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