Molecule

ID:51605

General Information
Structure
MolImage
Molecular Formula
C₅H₃BrClIN₂
Molecular Mass
333.35219
Exact Mass
331.82128579
Charge
0
InChI
InChI=1S/C5H3BrClIN2/c6-2-1-10-5(9)4(8)3(2)7/h1H,(H2,9,10)
InChIKey
VUZRKELWKYLVBZ-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1Cl)I)N
Isomeric Smiles
c1(cnc(c(c1Cl)I)N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.82219
LogD (pH = 7.4)
2.8228385
Log P
2.8228467
Molar Refractivity
54.7051
Polarizability
21.059732
Polar Surface Area
38.91
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
References
Bioactivity
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