Molecule

ID:16906

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO₃
Molecular Mass
198.60308
Exact Mass
198.00837176
Charge
0
InChI
InChI=1S/C9H7ClO3/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2
InChIKey
HGSZGCXMAJSUSC-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)Cc1ccc2c(c1)OCO2
Isomeric Smiles
c12c(ccc(c1)CC(=O)Cl)OCO2
Calculated Properties
JChem
Acid pKa
14.802233
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7675573
LogD (pH = 7.4)
1.7675571
Log P
1.7675573
Molar Refractivity
46.991
Polarizability
18.480675
Polar Surface Area
35.53
Rotatable Bonds
2
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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