Molecule

ID:67016

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O
Molecular Mass
225.0421
Exact Mass
223.95852479
Charge
0
InChI
InChI=1S/C8H5BrN2O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H
InChIKey
XMTNHCRGHQLOEX-UHFFFAOYSA-N
Canonic Smiles
Brc1nnc(o1)c1ccccc1
Isomeric Smiles
o1c(nnc1c1ccccc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0435228
LogD (pH = 7.4)
2.0435228
Log P
2.0435228
Molar Refractivity
59.71
Polarizability
18.6991
Polar Surface Area
38.92
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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