Molecule

ID:66830

General Information
Structure
MolImage
Molecular Formula
C₄H₃BrClN₃
Molecular Mass
208.44372
Exact Mass
206.91988679
Charge
0
InChI
InChI=1S/C4H3BrClN3/c5-3-4(6)9-2(7)1-8-3/h1H,(H2,7,9)
InChIKey
CRVPQFAORCSDMH-UHFFFAOYSA-N
Canonic Smiles
Nc1cnc(c(n1)Cl)Br
Isomeric Smiles
c1(cnc(c(n1)Cl)Br)N
Calculated Properties
JChem
Acid pKa
19.378803
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.101929
LogD (pH = 7.4)
1.1019291
Log P
1.1019291
Molar Refractivity
41.0892
Polarizability
14.829488
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
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Molecule Details
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References
Bioactivity
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