Molecule

ID:43122

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO
Molecular Mass
198.01676
Exact Mass
196.94762575
Charge
0
InChI
InChI=1S/C7H4BrNO/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
InChIKey
PGOGTWDYLFKOHI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)nco2
Isomeric Smiles
n1c2cc(ccc2oc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0886168
LogD (pH = 7.4)
2.088618
Log P
2.088618
Molar Refractivity
40.3459
Polarizability
16.611048
Polar Surface Area
26.03
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
Molecule Details
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References
Bioactivity
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