Molecule

ID:92065

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-6-2-5(9)1-4-3-10-11-7(4)6/h1-3H,(H,10,11)
InChIKey
CTXAUTRSBNWONT-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Br)c2c(c1)cn[nH]2
Isomeric Smiles
n1cc2c(c(cc(c2)Cl)Br)[nH]1
Calculated Properties
JChem
Acid pKa
12.601373
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6690884
LogD (pH = 7.4)
2.6691022
Log P
2.669105
Molar Refractivity
48.5007
Polarizability
19.327482
Polar Surface Area
28.68
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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