Molecule
ID:71059
General Information
Molecular Formula
C₈H₄INO₂
Molecular Mass
273.02733
Exact Mass
272.92867637
Charge
0
InChI
InChI=1S/C8H4INO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)
InChIKey
PHKAOEGXBSERHX-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc2c(c1)NC(=O)C2=O
Isomeric Smiles
C1(=O)Nc2c(C1=O)ccc(c2)I
Calculated Properties
JChem
Acid pKa
8.844196
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5303013
LogD (pH = 7.4)
2.515923
Log P
2.530488
Molar Refractivity
53.8375
Polarizability
19.881687
Polar Surface Area
46.17
Rotatable Bonds
0
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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