Molecule

ID:56820

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrClN₂O
Molecular Mass
237.48164
Exact Mass
235.9352025
Charge
0
InChI
InChI=1S/C6H6BrClN2O/c1-2-10-5(6(8)11)4(7)3-9-10/h3H,2H2,1H3
InChIKey
MHFGEIMWFNJLIC-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1C(=O)Cl)Br
Isomeric Smiles
c1(n(ncc1Br)CC)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6375787
LogD (pH = 7.4)
1.6375802
Log P
1.6375802
Molar Refractivity
58.325
Polarizability
17.634426
Polar Surface Area
34.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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