Molecule
ID:123904
General Information
Molecular Formula
C₆H₆Cl₂N₂O₂
Molecular Mass
209.03004
Exact Mass
207.9806328
Charge
0
InChI
InChI=1S/C6H6Cl2N2O2/c1-3-9-5(7)6(8)10(3)2-4(11)12/h2H2,1H3,(H,11,12)
InChIKey
XJIHUYMHASMNBV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(C)nc(c1Cl)Cl
Isomeric Smiles
n1(c(c(nc1C)Cl)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.7188153
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7245815
LogD (pH = 7.4)
-2.6614137
Log P
-0.16407128
Molar Refractivity
45.1068
Polarizability
17.238785
Polar Surface Area
55.12
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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