Molecule

ID:67156

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃O
Molecular Mass
226.03016
Exact Mass
224.95377376
Charge
0
InChI
InChI=1S/C7H4BrN3O/c8-6-3-11-5(4-12)1-10-7(11)2-9-6/h1-4H
InChIKey
ACHQWGTUYSXVOI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc2n1cc(Br)nc2
Isomeric Smiles
c12cnc(cn1c(cn2)C=O)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.14854771
LogD (pH = 7.4)
0.14865376
Log P
0.1486551
Molar Refractivity
48.706
Polarizability
17.36821
Polar Surface Area
47.26
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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