Molecule

ID:66535

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(6)9-3(2)7/h1H,(H2,7,8,9)
InChIKey
QOWALNIZDHZTSM-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(n1)N)Br
Isomeric Smiles
c1(nc(c(cn1)Br)N)Cl
Calculated Properties
JChem
Acid pKa
18.914665
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4924554
LogD (pH = 7.4)
1.4925686
Log P
1.49257
Molar Refractivity
40.8576
Polarizability
14.814774
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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