Molecule
ID:60178
General Information
Molecular Formula
C₄H₄IN₃O₂
Molecular Mass
252.99793
Exact Mass
252.93482438
Charge
0
InChI
InChI=1S/C4H4IN3O2/c1-2-6-3(5)4(7-2)8(9)10/h1H3,(H,6,7)
InChIKey
MFMHRKLNVLTIAV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1nc([nH]c1I)C
Isomeric Smiles
[nH]1c(nc(c1I)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
8.084517
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.607224
LogD (pH = 7.4)
1.5292131
Log P
1.6083217
Molar Refractivity
42.7531
Polarizability
16.523346
Polar Surface Area
74.5
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
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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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