Molecule

ID:44366

General Information
Structure
Molecular Formula
C₅H₅BrN₂O
Molecular Mass
189.01
Exact Mass
187.95852479
Charge
0
InChI
InChI=1S/C5H5BrN2O/c1-8-4(6)2-7-5(8)3-9/h2-3H,1H3
InChIKey
ZFUTWKQTEYLBKA-UHFFFAOYSA-N
Canonic Smiles
Cn1c(C=O)ncc1Br
Isomeric Smiles
n1(c(cnc1C=O)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9243635
LogD (pH = 7.4)
0.92627555
Log P
0.9263
Molar Refractivity
37.3623
Polarizability
13.902164
Polar Surface Area
34.89
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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