Molecule

ID:114013

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃
Molecular Mass
224.05734
Exact Mass
222.97450921
Charge
0
InChI
InChI=1S/C8H6BrN3/c9-6-4-12-8-5(7(6)10)2-1-3-11-8/h1-4H,(H2,10,11,12)
InChIKey
NZTHZLLNGXDRCH-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1N)cccn2
Isomeric Smiles
c12c(c(cnc1nccc2)Br)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1769516
LogD (pH = 7.4)
1.1780453
Log P
1.1780592
Molar Refractivity
51.7184
Polarizability
19.302202
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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