Molecule

ID:54058

General Information
Structure
MolImage
Molecular Formula
C₅H₄Cl₂N₂
Molecular Mass
163.00466
Exact Mass
161.9751535
Charge
0
InChI
InChI=1S/C5H4Cl2N2/c1-3-2-4(6)8-9-5(3)7/h2H,1H3
InChIKey
ROYHWGZNGMXQEU-UHFFFAOYSA-N
Canonic Smiles
Clc1nnc(c(c1)C)Cl
Isomeric Smiles
c1c(nnc(c1C)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9376684
LogD (pH = 7.4)
1.9376686
Log P
1.9376686
Molar Refractivity
40.5378
Polarizability
14.305042
Polar Surface Area
25.78
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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