Molecule

ID:52804

General Information
Structure
Molecular Formula
C₉H₅BrClN
Molecular Mass
242.4997
Exact Mass
240.92938885
Charge
0
InChI
InChI=1S/C9H5BrClN/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5H
InChIKey
ZXSUGMMMZOMZTD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)c(Br)ccc2
Isomeric Smiles
c1cc(c2c(c1)ccc(n2)Cl)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7238748
LogD (pH = 7.4)
3.723875
Log P
3.723875
Molar Refractivity
53.4682
Polarizability
21.602625
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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