Molecule

ID:88765

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrClN
Molecular Mass
206.4676
Exact Mass
204.92938885
Charge
0
InChI
InChI=1S/C6H5BrClN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3
InChIKey
GNNKEUJOCAJOBW-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)Cl)Br
Isomeric Smiles
n1c(c(cc(c1)C)Cl)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8473117
LogD (pH = 7.4)
2.8473141
Log P
2.8473141
Molar Refractivity
42.2121
Polarizability
16.079945
Polar Surface Area
12.89
Rotatable Bonds
0
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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