Molecule

ID:88153

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O
Molecular Mass
189.01
Exact Mass
187.95852479
Charge
0
InChI
InChI=1S/C5H5BrN2O/c1-9-5-3-7-2-4(6)8-5/h2-3H,1H3
InChIKey
FUBVVTKSPREWBI-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(n1)Br
Isomeric Smiles
n1c(cncc1OC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.94896156
LogD (pH = 7.4)
0.94896185
Log P
0.94896185
Molar Refractivity
36.9859
Polarizability
14.127723
Polar Surface Area
35.01
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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