Molecule

ID:29702

General Information
Structure
Molecular Formula
C₈H₅BrN₂O
Molecular Mass
225.0421
Exact Mass
223.95852479
Charge
0
InChI
InChI=1S/C8H5BrN2O/c9-6-4-11-8(12)5-2-1-3-10-7(5)6/h1-4H,(H,11,12)
InChIKey
WYXKOZHBOLUXGU-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]c(=O)c2c1nccc2
Isomeric Smiles
n1cccc2c(=O)[nH]cc(c12)Br
Calculated Properties
JChem
Acid pKa
11.372014
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8109196
LogD (pH = 7.4)
0.8111344
Log P
0.8111787
Molar Refractivity
48.4411
Polarizability
17.901148
Polar Surface Area
41.99
Rotatable Bonds
0
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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