Molecule

ID:65544

General Information
Structure
MolImage
Molecular Formula
C₆H₄IN₃
Molecular Mass
245.02053
Exact Mass
244.94499514
Charge
0
InChI
InChI=1S/C6H4IN3/c7-5-1-4-2-9-10-6(4)8-3-5/h1-3H,(H,8,9,10)
InChIKey
NUGYPSIUBDHUFV-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc2c(c1)cn[nH]2
Isomeric Smiles
c1(cnc2c(c1)cn[nH]2)I
Calculated Properties
JChem
Acid pKa
10.697318
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.375016
LogD (pH = 7.4)
1.3748279
Log P
1.3750418
Molar Refractivity
47.2313
Polarizability
18.30976
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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