Molecule

ID:2442

General Information
Structure
MolImage
Molecular Formula
C₃H₃IN₂
Molecular Mass
193.97379
Exact Mass
193.93409611
Charge
0
InChI
InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
InChIKey
LLNQWPTUJJYTTE-UHFFFAOYSA-N
Canonic Smiles
Ic1c[nH]nc1
Isomeric Smiles
Ic1c[nH]nc1
Calculated Properties
JChem
Acid pKa
12.675884
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.2063355
LogD (pH = 7.4)
1.2063715
Log P
1.2063743
Molar Refractivity
33.1079
Polarizability
12.558077
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.94
LOG S
-1.22
Solubility (Water)
1.18e+01 g/l
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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