Molecule

ID:50697

General Information
Structure
MolImage
Molecular Formula
C₈H₆IN₃O
Molecular Mass
287.05721
Exact Mass
286.95555983
Charge
0
InChI
InChI=1S/C8H6IN3O/c9-4-2-1-3-5-6(4)7(12-10)8(13)11-5/h1-3H,10H2,(H,11,12,13)
InChIKey
SHSOXZKHVRIXIE-UHFFFAOYSA-N
Canonic Smiles
N/N=C/1\C(=O)Nc2c1c(I)ccc2
Isomeric Smiles
C\1(=N\N)/c2c(NC1=O)cccc2I
Calculated Properties
JChem
Acid pKa
9.839529
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5966547
LogD (pH = 7.4)
1.5951768
Log P
1.5966738
Molar Refractivity
60.3787
Polarizability
21.89423
Polar Surface Area
67.48
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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