Molecule

ID:44937

General Information
Structure
Molecular Formula
C₈H₅BrN₂O
Molecular Mass
225.0421
Exact Mass
223.95852479
Charge
0
InChI
InChI=1S/C8H5BrN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h1-4H,(H,10,11,12)
InChIKey
BCEWGGGNOQNYKK-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)ccc(n2)O
Isomeric Smiles
c1(cnc2c(c1)ccc(n2)O)Br
Calculated Properties
JChem
Acid pKa
10.4305935
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2978723
LogD (pH = 7.4)
2.297478
Log P
2.2978776
Molar Refractivity
49.3124
Polarizability
18.815187
Polar Surface Area
46.01
Rotatable Bonds
0
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
References
Bioactivity
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