Molecule

ID:43528

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃O
Molecular Mass
226.03016
Exact Mass
224.95377376
Charge
0
InChI
InChI=1S/C7H4BrN3O/c8-6-1-5(2-9-3-6)7-11-10-4-12-7/h1-4H
InChIKey
XZTKHSIEZHFTFG-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)c1nnco1
Isomeric Smiles
c1(c2cc(Br)cnc2)nnco1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5304359
LogD (pH = 7.4)
0.53053474
Log P
0.530536
Molar Refractivity
57.5511
Polarizability
17.776245
Polar Surface Area
51.81
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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