Molecule

ID:52991

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClO
Molecular Mass
180.63086
Exact Mass
180.03419259
Charge
0
InChI
InChI=1S/C10H9ClO/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1,3,5H,2,4,6H2
InChIKey
VUPGQWJGLPAGMZ-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCc2c1c(Cl)ccc2
Isomeric Smiles
C1(=O)CCCc2cccc(c12)Cl
Calculated Properties
JChem
Acid pKa
16.197481
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8851693
LogD (pH = 7.4)
2.8851693
Log P
2.8851693
Molar Refractivity
49.1315
Polarizability
18.893885
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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