Molecule

ID:50846

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H,10,11)
InChIKey
VEZIBLSUFZJVBD-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1c(Cl)n[nH]2
Isomeric Smiles
n1c(c2c([nH]1)cccc2Br)Cl
Calculated Properties
JChem
Acid pKa
11.313
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8892808
LogD (pH = 7.4)
2.8892305
Log P
2.8892822
Molar Refractivity
49.562
Polarizability
19.403603
Polar Surface Area
28.68
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
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Molecule Details
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References
Bioactivity
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