Molecule
ID:123896
General Information
Molecular Formula
C₆H₆Cl₂N₂O
Molecular Mass
193.03064
Exact Mass
191.98571818
Charge
0
InChI
InChI=1S/C6H6Cl2N2O/c1-4(11)2-10-3-9-5(7)6(10)8/h3H,2H2,1H3
InChIKey
DMAUXJIKCIKPOD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cn1cnc(c1Cl)Cl
Isomeric Smiles
n1(c(c(nc1)Cl)Cl)CC(=O)C
Calculated Properties
JChem
Acid pKa
18.18119
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0279058
LogD (pH = 7.4)
1.0293198
Log P
1.0293379
Molar Refractivity
44.2172
Polarizability
16.769823
Polar Surface Area
34.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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