Molecule

ID:76018

General Information
Structure
MolImage
Molecular Formula
C₅H₃BrO₂
Molecular Mass
174.98012
Exact Mass
173.93164134
Charge
0
InChI
InChI=1S/C5H3BrO2/c6-5-4(3-7)1-2-8-5/h1-3H
InChIKey
XITDMCVJWXMMCQ-UHFFFAOYSA-N
Canonic Smiles
Brc1occc1C=O
Isomeric Smiles
o1ccc(c1Br)C=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.2951018
LogD (pH = 7.4)
1.2951018
Log P
1.2951018
Molar Refractivity
32.5602
Polarizability
12.253533
Polar Surface Area
30.21
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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