Molecule

ID:86732

General Information
Structure
MolImage
Molecular Formula
C₆H₅Cl₂N₃O
Molecular Mass
206.0294
Exact Mass
204.98096716
Charge
0
InChI
InChI=1S/C6H5Cl2N3O/c7-4-1-3(6(12)11-9)2-5(8)10-4/h1-2H,9H2,(H,11,12)
InChIKey
QZTMHCLQBRFNOF-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)NN)Cl
Calculated Properties
JChem
Acid pKa
12.892846
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9574451
LogD (pH = 7.4)
0.9581712
Log P
0.9581817
Molar Refractivity
49.1958
Polarizability
17.731112
Polar Surface Area
68.01
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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