Molecule

ID:78433

General Information
Structure
Molecular Formula
C₅H₄ClIN₂
Molecular Mass
254.45613
Exact Mass
253.91077382
Charge
0
InChI
InChI=1S/C5H4ClIN2/c6-5-4(7)1-3(8)2-9-5/h1-2H,8H2
InChIKey
QLJRHAUYZGWXDE-UHFFFAOYSA-N
Canonic Smiles
Nc1cnc(c(c1)I)Cl
Isomeric Smiles
n1c(c(cc(c1)N)I)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6798124
LogD (pH = 7.4)
1.6798137
Log P
1.6798137
Molar Refractivity
47.8301
Polarizability
17.901155
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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