Molecule

ID:67038

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O
Molecular Mass
225.0421
Exact Mass
223.95852479
Charge
0
InChI
InChI=1S/C8H5BrN2O/c9-6-1-2-8-10-3-7(5-12)11(8)4-6/h1-5H
InChIKey
LBCRSOFJVLOCIK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc2n1cc(Br)cc2
Isomeric Smiles
c12ccc(cn1c(cn2)C=O)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0570467
LogD (pH = 7.4)
1.1592956
Log P
1.1608055
Molar Refractivity
50.0207
Polarizability
18.098381
Polar Surface Area
34.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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