Molecule

ID:50845

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)
InChIKey
IXXXOIXGQFPLIH-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1c(N)n[nH]2
Isomeric Smiles
n1c(c2c([nH]1)cccc2Br)N
Calculated Properties
JChem
Acid pKa
15.07642
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8297406
LogD (pH = 7.4)
1.8305812
Log P
1.8305919
Molar Refractivity
48.7098
Polarizability
18.526367
Polar Surface Area
54.7
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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