Molecule

ID:66933

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrClN₃
Molecular Mass
232.46512
Exact Mass
230.91988679
Charge
0
InChI
InChI=1S/C6H3BrClN3/c7-4-2-9-5-3(4)1-10-6(8)11-5/h1-2H,(H,9,10,11)
InChIKey
SQQIUDPUHXGYOS-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc2c(n1)[nH]cc2Br
Isomeric Smiles
c1(nc2c(cn1)c(c[nH]2)Br)Cl
Calculated Properties
JChem
Acid pKa
12.719194
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1850204
LogD (pH = 7.4)
2.1931555
Log P
2.1932626
Molar Refractivity
46.8828
Polarizability
18.050737
Polar Surface Area
41.57
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
No Data Available
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Molecule Details
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References
Bioactivity
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