Molecule

ID:76058

General Information
Structure
MolImage
Molecular Formula
C₅H₂BrNO
Molecular Mass
171.97948
Exact Mass
170.93197569
Charge
0
InChI
InChI=1S/C5H2BrNO/c6-5-4(3-7)1-2-8-5/h1-2H
InChIKey
NVOHYBBWRRHLKB-UHFFFAOYSA-N
Canonic Smiles
Brc1occc1C#N
Isomeric Smiles
o1ccc(c1Br)C#N
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.4386957
LogD (pH = 7.4)
1.4386957
Log P
1.4386957
Molar Refractivity
31.6978
Polarizability
12.145708
Polar Surface Area
36.93
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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