Molecule

ID:67618

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃O
Molecular Mass
228.04604
Exact Mass
226.96942383
Charge
0
InChI
InChI=1S/C7H6BrN3O/c1-12-7-6-10-4-5(8)11(6)3-2-9-7/h2-4H,1H3
InChIKey
QPEGJUSNDDPOHD-UHFFFAOYSA-N
Canonic Smiles
COc1nccn2c1ncc2Br
Isomeric Smiles
c12c(nccn1c(cn2)Br)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.4477114
LogD (pH = 7.4)
0.44777063
Log P
0.44777137
Molar Refractivity
47.961
Polarizability
17.949654
Polar Surface Area
39.42
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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