Molecule

ID:68375

General Information
Structure
Molecular Formula
C₅H₅BrClN₃
Molecular Mass
222.4703
Exact Mass
220.93553686
Charge
0
InChI
InChI=1S/C5H5BrClN3/c1-2-3(6)4(7)10-5(8)9-2/h1H3,(H2,8,9,10)
InChIKey
HSYWUFCGTXDANS-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(C)c(c(n1)Cl)Br
Isomeric Smiles
c1(nc(c(c(n1)C)Br)Cl)N
Calculated Properties
JChem
Acid pKa
16.23986
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6199362
LogD (pH = 7.4)
1.6238896
Log P
1.6239402
Molar Refractivity
45.4491
Polarizability
16.487362
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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