Molecule

ID:75893

General Information
Structure
Molecular Formula
C₅H₇BrN₂O
Molecular Mass
191.02588
Exact Mass
189.97417485
Charge
0
InChI
InChI=1S/C5H7BrN2O/c1-8-2-4(6)5(3-9)7-8/h2,9H,3H2,1H3
InChIKey
JFGLJTFTVBZOCB-UHFFFAOYSA-N
Canonic Smiles
OCc1nn(cc1Br)C
Isomeric Smiles
n1c(c(cn1C)Br)CO
Calculated Properties
JChem
Acid pKa
13.850922
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.48397586
LogD (pH = 7.4)
0.48398042
Log P
0.48398063
Molar Refractivity
48.8779
Polarizability
14.384925
Polar Surface Area
38.05
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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