Molecule

ID:50836

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrClN₃
Molecular Mass
232.46512
Exact Mass
230.91988679
Charge
0
InChI
InChI=1S/C6H3BrClN3/c7-4-3-9-11-2-1-5(8)10-6(4)11/h1-3H
InChIKey
IYSBSUPWYUVHKG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccn2c(n1)c(Br)cn2
Isomeric Smiles
c12nc(ccn1ncc2Br)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.245942
LogD (pH = 7.4)
2.2459471
Log P
2.2459471
Molar Refractivity
57.2625
Polarizability
17.396973
Polar Surface Area
30.19
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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