Molecule
ID:50723
General Information
Molecular Formula
C₈H₆INO
Molecular Mass
259.04381
Exact Mass
258.94941182
Charge
0
InChI
InChI=1S/C8H6INO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
InChIKey
FSVJYSYFLBFUGF-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1)c(I)ccc2
Isomeric Smiles
N1C(=O)Cc2c1cccc2I
Calculated Properties
JChem
Acid pKa
12.897891
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0009947
LogD (pH = 7.4)
2.0009933
Log P
2.0009947
Molar Refractivity
52.9474
Polarizability
19.703905
Polar Surface Area
29.1
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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