Molecule

ID:67122

General Information
Structure
MolImage
Molecular Formula
C₄H₃Cl₂N₃
Molecular Mass
163.99272
Exact Mass
162.97040247
Charge
0
InChI
InChI=1S/C4H3Cl2N3/c5-2-1-8-4(7)3(6)9-2/h1H,(H2,7,8)
InChIKey
AMRVETKYGCRGPJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(n1)Cl)N
Isomeric Smiles
c1(c(nc(cn1)Cl)Cl)N
Calculated Properties
JChem
Acid pKa
17.891178
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9518731
LogD (pH = 7.4)
0.9518762
Log P
0.9518762
Molar Refractivity
38.4903
Polarizability
13.727873
Polar Surface Area
51.8
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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