Molecule

ID:22352

General Information
Structure
Molecular Formula
C₆H₅BrClN
Molecular Mass
206.4676
Exact Mass
204.92938885
Charge
0
InChI
InChI=1S/C6H5BrClN/c1-4-5(7)2-3-6(8)9-4/h2-3H,1H3
InChIKey
DTFBHJWQTDQBEM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(n1)C)Br
Isomeric Smiles
c1(c(nc(cc1)Cl)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4799154
LogD (pH = 7.4)
2.479918
Log P
2.479918
Molar Refractivity
41.9815
Polarizability
16.060492
Polar Surface Area
12.89
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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