Molecule
ID:45201
General Information
Molecular Formula
C₆H₄Cl₂N₂O
Molecular Mass
191.01476
Exact Mass
189.97006812
Charge
0
InChI
InChI=1S/C6H4Cl2N2O/c7-4-3(6(9)11)1-2-10-5(4)8/h1-2H,(H2,9,11)
InChIKey
CTCWMPLLIMMSFC-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccnc(c1Cl)Cl
Isomeric Smiles
c1(c(c(ncc1)Cl)Cl)C(=O)N
Calculated Properties
JChem
Acid pKa
12.184802
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0344802
LogD (pH = 7.4)
1.0344865
Log P
1.0344802
Molar Refractivity
43.6504
Polarizability
16.291723
Polar Surface Area
55.98
Rotatable Bonds
1
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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