Molecule
ID:58204
General Information
Molecular Formula
C₆H₆BrClN₂O
Molecular Mass
237.48164
Exact Mass
235.9352025
Charge
0
InChI
InChI=1S/C6H6BrClN2O/c1-4(6(8)11)10-3-5(7)2-9-10/h2-4H,1H3
InChIKey
VYEIQDMNXCCJPI-UHFFFAOYSA-N
Canonic Smiles
CC(n1cc(cn1)Br)C(=O)Cl
Isomeric Smiles
n1(cc(cn1)Br)C(C)C(=O)Cl
Calculated Properties
JChem
Acid pKa
18.207314
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7499175
LogD (pH = 7.4)
1.7499355
Log P
1.7499357
Molar Refractivity
57.0212
Polarizability
17.71327
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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