Molecule

ID:54903

General Information
Structure
MolImage
Molecular Formula
C₇H₆Cl₂N₂O
Molecular Mass
205.04134
Exact Mass
203.98571818
Charge
0
InChI
InChI=1S/C7H6Cl2N2O/c1-4-10-6(8)5(2-3-12)7(9)11-4/h3H,2H2,1H3
InChIKey
KULBLNIRDCOBGT-UHFFFAOYSA-N
Canonic Smiles
O=CCc1c(Cl)nc(nc1Cl)C
Isomeric Smiles
n1c(nc(c(c1Cl)CC=O)Cl)C
Calculated Properties
JChem
Acid pKa
10.393744
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.649923
LogD (pH = 7.4)
1.649489
Log P
1.649929
Molar Refractivity
49.4611
Polarizability
18.077202
Polar Surface Area
42.85
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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