Molecule
ID:92666
General Information
Molecular Formula
C₈H₅Cl₃O
Molecular Mass
223.4837
Exact Mass
221.94059782
Charge
0
InChI
InChI=1S/C8H5Cl3O/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2
InChIKey
JMYRSGUMKCHSRO-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)Cc1cc(Cl)ccc1Cl
Isomeric Smiles
O=C(Cc1c(ccc(c1)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
13.588306
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3524132
LogD (pH = 7.4)
3.352413
Log P
3.3524132
Molar Refractivity
50.8337
Polarizability
19.789516
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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