Molecule

ID:85457

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClO
Molecular Mass
204.65226
Exact Mass
204.03419259
Charge
0
InChI
InChI=1S/C12H9ClO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2
InChIKey
DSVAZLXLRDXHKO-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)Cc1cccc2c1cccc2
Isomeric Smiles
O=C(Cc1cccc2ccccc12)Cl
Calculated Properties
JChem
Acid pKa
14.861986
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
23.458162
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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