Molecule

ID:87307

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-6-7(9)11-4-2-1-3-5(11)10-6/h1-4H
InChIKey
SRNJQIHHMIDFQP-UHFFFAOYSA-N
Canonic Smiles
Clc1c(Br)nc2n1cccc2
Isomeric Smiles
n1c2n(c(c1Br)Cl)cccc2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.048816
LogD (pH = 7.4)
2.052828
Log P
2.0528793
Molar Refractivity
49.2073
Polarizability
18.202955
Polar Surface Area
17.3
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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