Molecule

ID:86705

General Information
Structure
MolImage
Molecular Formula
C₄H₂BrCl₂N₃
Molecular Mass
242.88878
Exact Mass
240.88091444
Charge
0
InChI
InChI=1S/C4H2BrCl2N3/c5-1-2(6)9-4(8)10-3(1)7/h(H2,8,9,10)
InChIKey
LAUORAFVFXRKDL-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)c(c(n1)Cl)Br
Isomeric Smiles
n1c(nc(c(c1Cl)Br)Cl)N
Calculated Properties
JChem
Acid pKa
15.653494
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.31679
LogD (pH = 7.4)
2.3167918
Log P
2.3167918
Molar Refractivity
46.7237
Polarizability
16.86124
Polar Surface Area
51.8
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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