Molecule

ID:672

General Information
Structure
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Molecular Formula
C₉H₄Cl₃IO
Molecular Mass
361.39093
Exact Mass
359.83724579
Charge
0
InChI
InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2
InChIKey
CTETYYAZBPJBHE-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(cc1OCC#CI)Cl
Isomeric Smiles
IC#CCOc1c(Cl)cc(Cl)c(Cl)c1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.8453
LogD (pH = 7.4)
4.8453
Log P
4.8453
Molar Refractivity
66.879
Polarizability
26.488203
Polar Surface Area
9.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.69
LOG S
-4.78
Solubility (Water)
6.01e-03 g/l
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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