Molecule

ID:54919

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrClN₃
Molecular Mass
232.46512
Exact Mass
230.91988679
Charge
0
InChI
InChI=1S/C6H3BrClN3/c7-4-1-3-5(11-4)6(8)10-2-9-3/h1-2,11H
InChIKey
IYPTWTNEWAVBBM-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2c([nH]1)c(Cl)ncn2
Isomeric Smiles
c1nc2c(c(n1)Cl)[nH]c(c2)Br
Calculated Properties
JChem
Acid pKa
10.110195
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8263074
LogD (pH = 7.4)
1.8269187
Log P
1.8276777
Molar Refractivity
46.7077
Polarizability
18.640148
Polar Surface Area
41.57
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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