Molecule

ID:18488

General Information
Structure
Molecular Formula
C₈H₉BrN₂O
Molecular Mass
229.07386
Exact Mass
227.98982492
Charge
0
InChI
InChI=1S/C8H9BrN2O/c1-6-3-2-4-7(10-6)11-8(12)5-9/h2-4H,5H2,1H3,(H,10,11,12)
InChIKey
MUPNOGQYWBUGKX-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(n1)NC(=O)CBr
Isomeric Smiles
N(c1nc(ccc1)C)C(=O)CBr
Calculated Properties
JChem
Acid pKa
11.91181
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3687216
LogD (pH = 7.4)
1.4409298
Log P
1.4419506
Molar Refractivity
51.4058
Polarizability
18.883608
Polar Surface Area
41.99
Rotatable Bonds
2
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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