Molecule

ID:67849

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClIN₃
Molecular Mass
279.46559
Exact Mass
278.90602279
Charge
0
InChI
InChI=1S/C6H3ClIN3/c7-6-10-2-4-5(11-6)3(8)1-9-4/h1-2,9H
InChIKey
INKBZIDRWUSKPM-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc2c(n1)c(I)c[nH]2
Isomeric Smiles
c1(nc2c(cn1)[nH]cc2I)Cl
Calculated Properties
JChem
Acid pKa
11.728567
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.37181
LogD (pH = 7.4)
2.3718226
Log P
2.3718426
Molar Refractivity
52.2979
Polarizability
21.014317
Polar Surface Area
41.57
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
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Molecule Details
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References
Bioactivity
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