Molecule

ID:57161

General Information
Structure
MolImage
Molecular Formula
C₉H₅Cl₃O
Molecular Mass
235.4944
Exact Mass
233.94059782
Charge
0
InChI
InChI=1S/C9H5Cl3O/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H/b4-2+
InChIKey
BEFNRKXKWVDOFW-DUXPYHPUSA-N
Canonic Smiles
ClC(=O)/C=C/c1ccc(cc1Cl)Cl
Isomeric Smiles
C(=C\C(=O)Cl)/c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8775053
LogD (pH = 7.4)
3.8775053
Log P
3.8775053
Molar Refractivity
56.528
Polarizability
21.433578
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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