Molecule
ID:68494
General Information
Molecular Formula
C₇H₆Cl₂N₂O
Molecular Mass
205.04134
Exact Mass
203.98571818
Charge
0
InChI
InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey
CYESCLHCWJKRKM-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Nc1ccc(c(c1)Cl)Cl
Isomeric Smiles
N(C(=O)N)c1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
13.45363
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.0855
LogD (pH = 7.4)
2.0854995
Log P
2.0855
Molar Refractivity
49.2073
Polarizability
18.377668
Polar Surface Area
55.12
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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