Molecule

ID:68372

General Information
Structure
MolImage
Molecular Formula
C₄H₃BrClN₃
Molecular Mass
208.44372
Exact Mass
206.91988679
Charge
0
InChI
InChI=1S/C4H3BrClN3/c5-2-1-8-4(7)9-3(2)6/h1H,(H2,7,8,9)
InChIKey
ZNHIZVRENCRAPA-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(n1)Cl)Br
Isomeric Smiles
c1(nc(c(cn1)Br)Cl)N
Calculated Properties
JChem
Acid pKa
16.04621
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4920362
LogD (pH = 7.4)
1.4925632
Log P
1.49257
Molar Refractivity
40.8576
Polarizability
14.774937
Polar Surface Area
51.8
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
No Data Available
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Molecule Details
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References
Bioactivity
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