Molecule

ID:22331

General Information
Structure
MolImage
Molecular Formula
C₅H₄ClIN₂
Molecular Mass
254.45613
Exact Mass
253.91077382
Charge
0
InChI
InChI=1S/C5H4ClIN2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)
InChIKey
DIONPYCYVWCDIG-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)I)N
Isomeric Smiles
n1c(c(cc(c1)Cl)I)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.051777
LogD (pH = 7.4)
2.0540648
Log P
2.054094
Molar Refractivity
47.0823
Polarizability
17.851095
Polar Surface Area
38.91
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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