Molecule

ID:52834

General Information
Structure
Molecular Formula
C₉H₅BrClN
Molecular Mass
242.4997
Exact Mass
240.92938885
Charge
0
InChI
InChI=1S/C9H5BrClN/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
InChIKey
KJILYZMXTLCPDQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(Cl)ccn2
Isomeric Smiles
c1(ccc2c(c1)c(ccn2)Cl)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5032635
LogD (pH = 7.4)
3.5036924
Log P
3.5036979
Molar Refractivity
52.4069
Polarizability
21.546272
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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