Molecule
ID:58182
General Information
Molecular Formula
C₆H₈IN₃O
Molecular Mass
265.05169
Exact Mass
264.97120989
Charge
0
InChI
InChI=1S/C6H8IN3O/c7-5-3-9-10(4-5)2-1-6(8)11/h3-4H,1-2H2,(H2,8,11)
InChIKey
CQBGMDUOEZKOBT-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CCn1cc(cn1)I
Isomeric Smiles
n1(cc(cn1)I)CCC(=O)N
Calculated Properties
JChem
Acid pKa
14.697016
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.238078
LogD (pH = 7.4)
0.23810348
Log P
0.23810378
Molar Refractivity
60.9301
Polarizability
19.278727
Polar Surface Area
60.91
Rotatable Bonds
3
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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