Molecule

ID:91957

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClO
Molecular Mass
204.65226
Exact Mass
204.03419259
Charge
0
InChI
InChI=1S/C12H9ClO/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2
InChIKey
QEJGMKHQXSZCOS-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)Cc1ccc2c(c1)cccc2
Isomeric Smiles
O=C(Cc1cc2ccccc2cc1)Cl
Calculated Properties
JChem
Acid pKa
15.042968
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1338005
LogD (pH = 7.4)
3.1338005
Log P
3.1338005
Molar Refractivity
57.6743
Polarizability
23.45754
Polar Surface Area
17.07
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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