Molecule
ID:84243
General Information
Molecular Formula
C₈H₈Cl₂N₂O
Molecular Mass
219.06792
Exact Mass
218.00136825
Charge
0
InChI
InChI=1S/C8H8Cl2N2O/c1-3-5(8(11)13)7(10)12-4(2)6(3)9/h1-2H3,(H2,11,13)
InChIKey
IHXGELAZSSLGOE-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(Cl)nc(c(c1C)Cl)C
Isomeric Smiles
n1c(c(c(c(c1C)Cl)C)C(=O)N)Cl
Calculated Properties
JChem
Acid pKa
12.536417
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6792694
LogD (pH = 7.4)
1.6792746
Log P
1.6792718
Molar Refractivity
53.2831
Polarizability
19.746866
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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