Molecule

ID:79219

General Information
Structure
MolImage
Molecular Formula
C₆H₅Cl₂N₃O₂
Molecular Mass
222.0288
Exact Mass
220.97588178
Charge
0
InChI
InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11)
InChIKey
USYMCUGEGUFUBI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(Cl)c(nc1N)Cl
Isomeric Smiles
n1c(c(nc(c1Cl)Cl)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.317385
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7912035
LogD (pH = 7.4)
1.7912035
Log P
1.7912035
Molar Refractivity
50.1436
Polarizability
18.304564
Polar Surface Area
78.1
Rotatable Bonds
2
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
References
Bioactivity
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