Molecule

ID:80476

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO₂
Molecular Mass
182.60368
Exact Mass
182.01345714
Charge
0
InChI
InChI=1S/C9H7ClO2/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5H,3-4H2
InChIKey
YQCKMNRXXRJGIZ-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1ccc2c(c1)CCO2
Isomeric Smiles
O1c2c(cc(cc2)C(=O)Cl)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0463755
LogD (pH = 7.4)
2.0463755
Log P
2.0463755
Molar Refractivity
46.9455
Polarizability
17.659567
Polar Surface Area
26.3
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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