Molecule

ID:17819

General Information
Structure
Molecular Formula
C₉H₉ClO₃
Molecular Mass
200.61896
Exact Mass
200.02402183
Charge
0
InChI
InChI=1S/C9H9ClO3/c1-6-4-7(2-3-8(6)10)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
FBGYNJKXMKWETB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(c(c1)C)Cl
Isomeric Smiles
c1(c(ccc(c1)OCC(=O)O)Cl)C
Calculated Properties
JChem
Acid pKa
3.3628094
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2879306
LogD (pH = 7.4)
-1.0009955
Log P
2.4110239
Molar Refractivity
48.4518
Polarizability
18.89835
Polar Surface Area
46.53
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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