Molecule

ID:116809

General Information
Structure
Molecular Formula
C₉H₇BrN₂O₂
Molecular Mass
255.06808
Exact Mass
253.96908947
Charge
0
InChI
InChI=1S/C9H7BrN2O2/c10-6-3-1-2-5(4-6)7-8(13)12-9(14)11-7/h1-4,7H,(H2,11,12,13,14)
InChIKey
CGHQCQUIFVSVMG-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)C(N1)c1cccc(c1)Br
Isomeric Smiles
N1C(=O)C(NC1=O)c1cc(Br)ccc1
Calculated Properties
JChem
Acid pKa
9.260875
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2548871
LogD (pH = 7.4)
1.2490877
Log P
1.2549616
Molar Refractivity
53.0268
Polarizability
20.508745
Polar Surface Area
58.2
Rotatable Bonds
1
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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