Molecule

ID:69103

General Information
Structure
Molecular Formula
C₅H₅BrN₂O
Molecular Mass
189.01
Exact Mass
187.95852479
Charge
0
InChI
InChI=1S/C5H5BrN2O/c1-8-3-4(6)7-2-5(8)9/h2-3H,1H3
InChIKey
OUTMOQVYGNSIMU-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(=O)n(c1)C
Isomeric Smiles
c1(=O)cnc(cn1C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.74917597
LogD (pH = 7.4)
0.74917597
Log P
0.74917597
Molar Refractivity
46.9271
Polarizability
13.8844795
Polar Surface Area
32.67
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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