Molecule

ID:117814

General Information
Structure
MolImage
Molecular Formula
C₇H₆Cl₂N₂O
Molecular Mass
205.04134
Exact Mass
203.98571818
Charge
0
InChI
InChI=1S/C7H6Cl2N2O/c8-3-7(12)11-5-1-2-6(9)10-4-5/h1-2,4H,3H2,(H,11,12)
InChIKey
VUQMYCQQSVGTDB-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(nc1)Cl
Isomeric Smiles
n1c(Cl)ccc(NC(=O)CCl)c1
Calculated Properties
JChem
Acid pKa
12.258657
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3548468
LogD (pH = 7.4)
1.3548436
Log P
1.3548495
Molar Refractivity
49.3834
Polarizability
18.187798
Polar Surface Area
41.99
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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