Molecule

ID:64315

General Information
Structure
MolImage
Molecular Formula
C₄H₄ClN₃
Molecular Mass
129.54766
Exact Mass
129.00937482
Charge
0
InChI
InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)
InChIKey
DTXVKPOKPFWSFF-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nn1)Cl
Isomeric Smiles
n1nc(Cl)ccc1N
Calculated Properties
JChem
Acid pKa
19.961945
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.36506864
LogD (pH = 7.4)
0.36555073
Log P
0.36555687
Molar Refractivity
34.6444
Polarizability
11.690287
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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