Molecule

ID:45249

General Information
Structure
Molecular Formula
C₁₃H₉Cl
Molecular Mass
200.66356
Exact Mass
200.03927797
Charge
0
InChI
InChI=1S/C13H9Cl/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H
InChIKey
CVCQMAKDIKSUHX-UHFFFAOYSA-N
Canonic Smiles
ClC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1(Cl)c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
17.356056
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.0187078
LogD (pH = 7.4)
4.0187078
Log P
4.0187078
Molar Refractivity
59.2859
Polarizability
24.273592
Polar Surface Area
0.0
Rotatable Bonds
0
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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