Molecule

ID:103996

General Information
Structure
MolImage
Molecular Formula
C₄H₄IN₃O
Molecular Mass
236.99853
Exact Mass
236.93990976
Charge
0
InChI
InChI=1S/C4H4IN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
InChIKey
UFVWJVAMULFOMC-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(=O)[nH]cc1I
Isomeric Smiles
Nc1nc(=O)[nH]cc1I
Calculated Properties
JChem
Acid pKa
8.718904
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.25211352
LogD (pH = 7.4)
-0.26986533
Log P
-0.2518807
Molar Refractivity
41.2975
Polarizability
15.623892
Polar Surface Area
67.48
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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