Molecule

ID:68110

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO
Molecular Mass
186.00606
Exact Mass
184.94762575
Charge
0
InChI
InChI=1S/C6H4BrNO/c7-5-1-2-8-6(3-5)4-9/h1-4H
InChIKey
CKVQWOKUEZYWRQ-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(C=O)ncc1
Isomeric Smiles
c1(cc(ccn1)Br)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9110081
LogD (pH = 7.4)
1.9113669
Log P
1.9113715
Molar Refractivity
37.7227
Polarizability
14.260529
Polar Surface Area
29.96
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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