Molecule

ID:65755

General Information
Structure
MolImage
Molecular Formula
C₅H₅Cl₂N₃
Molecular Mass
178.0193
Exact Mass
176.98605254
Charge
0
InChI
InChI=1S/C5H5Cl2N3/c1-8-5-9-3(6)2-4(7)10-5/h2H,1H3,(H,8,9,10)
InChIKey
UBGCYDBGKBKRCT-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(Cl)cc(n1)Cl
Isomeric Smiles
c1(nc(nc(c1)Cl)NC)Cl
Calculated Properties
JChem
Acid pKa
15.742716
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8497376
LogD (pH = 7.4)
1.8497432
Log P
1.8497434
Molar Refractivity
44.5943
Polarizability
15.526484
Polar Surface Area
37.81
Rotatable Bonds
1
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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