Molecule

ID:68661

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO
Molecular Mass
188.02194
Exact Mass
186.96327582
Charge
0
InChI
InChI=1S/C6H6BrNO/c1-8-3-2-5(7)4-6(8)9/h2-4H,1H3
InChIKey
YFOQSLIPUHGGQE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccn(c(=O)c1)C
Isomeric Smiles
c1(=O)cc(ccn1C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.9138423
LogD (pH = 7.4)
0.9138423
Log P
0.9138423
Molar Refractivity
40.4762
Polarizability
14.630191
Polar Surface Area
20.31
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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