Molecule

ID:56786

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO₃
Molecular Mass
198.60308
Exact Mass
198.00837176
Charge
0
InChI
InChI=1S/C9H7ClO3/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2
InChIKey
QECXDXFCJKMZLA-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
C(=O)(c1cc2c(OCCO2)cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6772909
LogD (pH = 7.4)
1.6772909
Log P
1.6772909
Molar Refractivity
48.1301
Polarizability
18.460497
Polar Surface Area
35.53
Rotatable Bonds
1
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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