Molecule

ID:66848

General Information
Structure
MolImage
Molecular Formula
C₅H₅Cl₂N₃
Molecular Mass
178.0193
Exact Mass
176.98605254
Charge
0
InChI
InChI=1S/C5H5Cl2N3/c1-2-3(6)9-5(8)10-4(2)7/h1H3,(H2,8,9,10)
InChIKey
ISVBZKXYQWWVPC-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)c(c(n1)Cl)C
Isomeric Smiles
c1(nc(c(c(n1)Cl)C)Cl)N
Calculated Properties
JChem
Acid pKa
16.639215
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0614552
LogD (pH = 7.4)
2.0614605
Log P
2.0614607
Molar Refractivity
44.1421
Polarizability
15.45516
Polar Surface Area
51.8
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
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References
Bioactivity
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