Molecule
ID:72097
General Information
Molecular Formula
C₉H₉ClINO
Molecular Mass
309.53133
Exact Mass
308.94173959
Charge
0
InChI
InChI=1S/C9H9ClINO/c1-6(10)9(13)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,13)
InChIKey
BHBRUZQSWNMSKJ-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1ccc(cc1)I)Cl
Isomeric Smiles
C(=O)(Nc1ccc(I)cc1)C(Cl)C
Calculated Properties
JChem
Acid pKa
13.305488
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2460086
LogD (pH = 7.4)
3.2460082
Log P
3.2460086
Molar Refractivity
63.5306
Polarizability
24.137375
Polar Surface Area
29.1
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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