Molecule

ID:53293

General Information
Structure
Molecular Formula
C₈H₇BrN₂O
Molecular Mass
227.05798
Exact Mass
225.97417485
Charge
0
InChI
InChI=1S/C8H7BrN2O/c9-6-4-10-3-5-1-2-7(12)11-8(5)6/h3-4H,1-2H2,(H,11,12)
InChIKey
PGDKSQDNDDAXRK-UHFFFAOYSA-N
Canonic Smiles
O=C1CCc2c(N1)c(Br)cnc2
Isomeric Smiles
c1ncc2c(c1Br)NC(=O)CC2
Calculated Properties
JChem
Acid pKa
12.396272
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.056336
LogD (pH = 7.4)
1.0675496
Log P
1.0676991
Molar Refractivity
49.6518
Polarizability
18.349258
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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