Molecule
ID:75223
General Information
Molecular Formula
C₆H₇IN₂O
Molecular Mass
250.03705
Exact Mass
249.96031085
Charge
0
InChI
InChI=1S/C6H6N2O.HI/c7-6(9)5-2-1-3-8-4-5;/h1-4H,(H2,7,9);1H
InChIKey
ITWGXEQHZZFQES-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc[nH+]c1.[I-]
Isomeric Smiles
[nH+]1cccc(c1)C(=O)N.[I-]
Calculated Properties
JChem
Acid pKa
13.385762
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.39905858
LogD (pH = 7.4)
-0.39385277
Log P
-0.3937863
Molar Refractivity
34.2382
Polarizability
12.512666
Polar Surface Area
57.23
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
No Data Available
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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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