Molecule

ID:10488

General Information
Structure
Molecular Formula
C₉H₇ClO₃
Molecular Mass
198.60308
Exact Mass
198.00837176
Charge
0
InChI
InChI=1S/C9H7ClO3/c10-7-1-3-8(4-2-7)13-9(5-11)6-12/h1-6,9H
InChIKey
PXSIXELVDKBAKQ-UHFFFAOYSA-N
Canonic Smiles
O=CC(Oc1ccc(cc1)Cl)C=O
Isomeric Smiles
c1c(ccc(c1)OC(C=O)C=O)Cl
Calculated Properties
JChem
Acid pKa
5.1027107
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0318707
LogD (pH = 7.4)
-0.66640794
Log P
1.5746881
Molar Refractivity
47.5399
Polarizability
18.604427
Polar Surface Area
43.37
Rotatable Bonds
4
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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