Molecule

ID:67720

General Information
Structure
Molecular Formula
C₄H₃Cl₂N₃
Molecular Mass
163.99272
Exact Mass
162.97040247
Charge
0
InChI
InChI=1S/C4H3Cl2N3/c5-2-3(6)8-1-9-4(2)7/h1H,(H2,7,8,9)
InChIKey
ISTJUVRUUBNZNB-UHFFFAOYSA-N
Canonic Smiles
Clc1c(N)ncnc1Cl
Isomeric Smiles
c1nc(c(c(n1)Cl)Cl)N
Calculated Properties
JChem
Acid pKa
18.492641
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2430451
LogD (pH = 7.4)
1.2435274
Log P
1.2435336
Molar Refractivity
38.4071
Polarizability
13.707193
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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