Molecule
ID:90837
General Information
Molecular Formula
C₇H₅ClINO
Molecular Mass
281.47817
Exact Mass
280.91043947
Charge
0
InChI
InChI=1S/C7H5ClINO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)
InChIKey
DTCJMBKOAKXIQD-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(c(c1)I)Cl
Isomeric Smiles
Clc1ccc(cc1I)C(=O)N
Calculated Properties
JChem
Acid pKa
14.016313
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3568752
LogD (pH = 7.4)
2.3568754
Log P
2.3568752
Molar Refractivity
53.3037
Polarizability
20.427572
Polar Surface Area
43.09
Rotatable Bonds
1
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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