Molecule

ID:67701

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO
Molecular Mass
198.01676
Exact Mass
196.94762575
Charge
0
InChI
InChI=1S/C7H4BrNO/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H
InChIKey
YXVFVHLEIBLKCA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ocn2
Isomeric Smiles
o1cnc2c1cc(cc2)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0886164
LogD (pH = 7.4)
2.088618
Log P
2.088618
Molar Refractivity
40.3459
Polarizability
16.611088
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
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Molecule Details
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References
Bioactivity
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