Molecule

ID:54896

General Information
Structure
Molecular Formula
C₆H₃BrClN₃
Molecular Mass
232.46512
Exact Mass
230.91988679
Charge
0
InChI
InChI=1S/C6H3BrClN3/c7-3-1-9-5-4(3)10-2-11-6(5)8/h1-2,9H
InChIKey
MSHYYIJDYMVONW-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]c2c1ncnc2Cl
Isomeric Smiles
c1nc2c(c(n1)Cl)[nH]cc2Br
Calculated Properties
JChem
Acid pKa
10.82365
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1265013
LogD (pH = 7.4)
2.1271544
Log P
2.1273222
Molar Refractivity
46.9257
Polarizability
18.610264
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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