Molecule

ID:10100

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO₂
Molecular Mass
182.60368
Exact Mass
182.01345714
Charge
0
InChI
InChI=1S/C9H7ClO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H
InChIKey
BNSJYXRISGHNPY-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1ccc(cc1)Cl)C=O
Isomeric Smiles
c1(C(C=O)C=O)ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
6.9540925
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6174921
LogD (pH = 7.4)
1.0543884
Log P
1.6324852
Molar Refractivity
46.6113
Polarizability
17.884077
Polar Surface Area
34.14
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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