Molecule
ID:58181
General Information
Molecular Formula
C₅H₆IN₃O
Molecular Mass
251.02511
Exact Mass
250.95555983
Charge
0
InChI
InChI=1S/C5H6IN3O/c6-4-1-8-9(2-4)3-5(7)10/h1-2H,3H2,(H2,7,10)
InChIKey
WVYADYRFWCBASA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Cn1cc(cn1)I
Isomeric Smiles
n1(cc(cn1)I)CC(=O)N
Calculated Properties
JChem
Acid pKa
14.200379
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.0010695842
LogD (pH = 7.4)
0.0010908379
Log P
0.0010910467
Molar Refractivity
56.2307
Polarizability
17.499512
Polar Surface Area
60.91
Rotatable Bonds
2
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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