Molecule

ID:113992

General Information
Structure
Molecular Formula
C₈H₆BrN₃
Molecular Mass
224.05734
Exact Mass
222.97450921
Charge
0
InChI
InChI=1S/C8H6BrN3/c9-6-4-12-8(10)7-5(6)2-1-3-11-7/h1-4H,(H2,10,12)
InChIKey
NGCIOHWBZLIGLV-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c2c1cccn2)N
Isomeric Smiles
c12c(c(cnc1N)Br)cccn2
Calculated Properties
JChem
Acid pKa
19.158396
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4384924
LogD (pH = 7.4)
1.4473975
Log P
1.4475123
Molar Refractivity
50.4591
Polarizability
19.92758
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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