Molecule
ID:43305
General Information
Molecular Formula
C₅H₆IN₃O
Molecular Mass
251.02511
Exact Mass
250.95555983
Charge
0
InChI
InChI=1S/C5H6IN3O/c1-2-3(6)4(10)9-5(7)8-2/h1H3,(H3,7,8,9,10)
InChIKey
LIZYQAUQOBJSBC-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(C)c(c(n1)O)I
Isomeric Smiles
n1c(c(c(nc1N)C)I)O
Calculated Properties
JChem
Acid pKa
11.432469
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2506458
LogD (pH = 7.4)
1.2507607
Log P
1.2508024
Molar Refractivity
47.6171
Polarizability
17.530704
Polar Surface Area
72.03
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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