Molecule

ID:78425

General Information
Structure
MolImage
Molecular Formula
C₇H₆Cl₂N₂O₂
Molecular Mass
221.04074
Exact Mass
219.9806328
Charge
0
InChI
InChI=1S/C7H6Cl2N2O2/c1-13-7(12)3-2-4(8)11-6(9)5(3)10/h2H,10H2,1H3
InChIKey
WJJUPJNQONPAJG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Cl)nc(c1N)Cl
Isomeric Smiles
n1c(c(c(cc1Cl)C(=O)OC)N)Cl
Calculated Properties
JChem
Acid pKa
19.714897
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.228568
LogD (pH = 7.4)
2.228568
Log P
2.228568
Molar Refractivity
52.359
Polarizability
19.048311
Polar Surface Area
65.21
Rotatable Bonds
2
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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