Molecule

ID:88129

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrClN₂
Molecular Mass
221.48224
Exact Mass
219.94028788
Charge
0
InChI
InChI=1S/C6H6BrClN2/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,9-10H2
InChIKey
VLJIODKDXFJLRA-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(N)c(c(c1)Cl)N
Isomeric Smiles
Nc1c(c(cc(c1)Br)Cl)N
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6873821
LogD (pH = 7.4)
1.688181
Log P
1.6881912
Molar Refractivity
47.8864
Polarizability
17.423933
Polar Surface Area
52.04
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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