Molecule

ID:76367

General Information
Structure
Molecular Formula
C₁₀H₉ClO
Molecular Mass
180.63086
Exact Mass
180.03419259
Charge
0
InChI
InChI=1S/C10H9ClO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1,3,5H,2,4,6H2
InChIKey
CSIHHNSBJNDXNO-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2CC(=O)CCc2cc1
Isomeric Smiles
O=C1CCc2ccc(cc2C1)Cl
Calculated Properties
JChem
Acid pKa
14.910251
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.850327
LogD (pH = 7.4)
2.850327
Log P
2.850327
Molar Refractivity
48.9864
Polarizability
18.895239
Polar Surface Area
17.07
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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