Molecule
ID:67614
General Information
Molecular Formula
C₅H₆IN₃O
Molecular Mass
251.02511
Exact Mass
250.95555983
Charge
0
InChI
InChI=1S/C5H6IN3O/c1-10-4-3(6)2-8-5(7)9-4/h2H,1H3,(H2,7,8,9)
InChIKey
OGPLWJLJGDVYNZ-UHFFFAOYSA-N
Canonic Smiles
COc1nc(N)ncc1I
Isomeric Smiles
c1(nc(c(cn1)I)OC)N
Calculated Properties
JChem
Acid pKa
16.019878
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2481147
LogD (pH = 7.4)
1.265105
Log P
1.2653263
Molar Refractivity
47.5079
Polarizability
17.65689
Polar Surface Area
61.03
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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