Molecule

ID:69284

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrN₃
Molecular Mass
236.06804
Exact Mass
234.97450921
Charge
0
InChI
InChI=1S/C9H6BrN3/c10-8-3-2-7(6-13-8)9-11-4-1-5-12-9/h1-6H
InChIKey
SYODETQANLEOFO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cn1)c1ncccn1
Isomeric Smiles
c1(ncccn1)c1cnc(cc1)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.255444
LogD (pH = 7.4)
2.2554762
Log P
2.2554767
Molar Refractivity
64.4415
Polarizability
20.739395
Polar Surface Area
38.67
Rotatable Bonds
1
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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