Molecule

ID:54407

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClIN₃
Molecular Mass
279.46559
Exact Mass
278.90602279
Charge
0
InChI
InChI=1S/C6H3ClIN3/c7-5-4-3(8)1-9-6(4)11-2-10-5/h1-2H,(H,9,10,11)
InChIKey
CBWBJFJMNBPWAL-UHFFFAOYSA-N
Canonic Smiles
Ic1c[nH]c2c1c(Cl)ncn2
Isomeric Smiles
n1cnc2c(c1Cl)c(c[nH]2)I
Calculated Properties
JChem
Acid pKa
11.9282255
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2622044
LogD (pH = 7.4)
2.2690248
Log P
2.269126
Molar Refractivity
52.99
Polarizability
20.379335
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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