Molecule

ID:71247

General Information
Structure
MolImage
Molecular Formula
C₆H₈IN₃
Molecular Mass
249.05229
Exact Mass
248.97629527
Charge
0
InChI
InChI=1S/C6H8IN3/c1-3-5(7)4(2)10-6(8)9-3/h1-2H3,(H2,8,9,10)
InChIKey
TVGLWQPITVHTRF-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(C)c(c(n1)C)I
Isomeric Smiles
c1(nc(c(c(n1)C)I)C)N
Calculated Properties
JChem
Acid pKa
16.88056
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0277641
LogD (pH = 7.4)
1.0904186
Log P
1.0912803
Molar Refractivity
49.9142
Polarizability
18.516088
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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